List of identified sterols, bile acids, and acylcarnitines

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	Sterol, bile acid, and acylcarnitine standards identified with their LC-MS identification characteristics

											Characteristics in LC-MS (Reversed-Phase Positive Ionisation Mode)									Characteristics in LC-MS ( (Reversed-Phase Negative Ionisation Mode))
	PRIMARY NAME OF COMPOUND	ALTERNATIVE NAMES	KEGG ID or CHEMSPIDER ID	HMDB/YMDB ID	METLIN ID	CHEBI	CAS ID	COMPOUND CLASS	NEUTRAL MONOISOTOPIC MOLECULAR MASS	MOLECULAR FORMULA	BASE PEAK ION	m/z	Δppm	RT (min)	S/N of standards	S/N of biological samples	MS/MS Spectrum at 40V [m/z (intensity%)]	MS/MS Spectrum at 20V [m/z (intensity%)]	MS/MS Spectrum at 10V [m/z (intensity%)]	BASE PEAK ION	m/z	Δppm	S/N of standards	S/N of biological samples	MS/MS Spectrum at 40V [m/z (intensity%)]	MS/MS Spectrum at 20V [m/z (intensity%)]	MS/MS Spectrum at 10V [m/z (intensity%)]
92	24-Hydroxycholesterol	24(S)-Hydroxycholesterol	C13550	HMDB0001419	3900	34310	474-73-7	Sterol	402.349780716	C27H46O2	[M+H-H2O]+	385.3474	1.0380243904935615	10.474	4193.703085337598	388.8487179458842	109.101(100),81.07(96),69.069(90),95.086(89),121.101(74),93.07(61),105.07(57),55.054(55),67.054(47),133.101(44)	109.101 (55), 149.132 (50), 203.18 (41), 95.086 (40), 135.118 (37), 121.101 (33), 161.132 (33), 147.117 (31), 255.212 (30), 69.07 (30), 123.116 (28), 215.18 (26)	385.347 (100), 367.336 (86), 109.102 (12), 257.226 (9), 127.111 (8), 149.132 (7), 95.086 (6), 147.116 (6), 177.166 (6), 189.165 (6), 255.209 (6), 283.244 (6)	Not detected
114	25-Hydroxycholesterol	25-Hydroxycholesterol	C15519	HMDB0006247	3899	37616	2140-46-7	Sterol	402.349780716	C27H46O2	[M+H-2H2O]+	367.3369	1.08891864665183	10.477	4164.639479460964	557.3183485121033	81.07(100),95.086(98),105.071(61),69.071(56),93.071(56),107.086(49),147.118(49),67.055(49),109.102(48),91.055(47)	147.118 (100), 161.133 (76), 95.086 (75), 81.07 (70), 109.102 (67), 159.118 (65), 149.133 (56), 135.118 (47), 133.102 (42), 121.101 (36), 175.149 (32), 145.101 (28)	367.338 (100), 147.117 (9), 159.117 (7), 135.118 (6), 161.134 (6), 133.102 (5), 257.227 (5), 81.07 (4), 109.102 (4), 123.117 (4), 175.15 (4), 217.193 (4)	Not detected
128	27-Hydroxycholesterol	27-hydroxycholesterol	C06340	HMDB0002103	6487	76591	20380-11-4	Sterol	402.349780716	C27H46O2	[M+H-H2O]+	385.3463	-1.8165478687477106	10.541	4193.703085337598	388.8487179458842	81.071(100),95.087(88),67.055(55),109.102(52),93.071(50),147.118(43),83.086(42),107.086(40),69.071(40),105.071(40)	385.351 (100), 95.087 (52), 135.118 (43), 81.071 (42), 161.134 (41), 69.071 (39), 109.102 (36), 163.15 (35), 175.15 (28), 257.228 (28), 147.119 (26), 215.182 (26), 107.087 (25)	385.352 (100), 161.134 (6), 257.229 (6), 135.118 (5), 81.071 (4), 149.136 (4), 189.166 (4), 243.214 (4), 147.12 (3), 163.15 (3), 175.151 (3), 215.182 (3)	Not detected
61	5α-Cholestane	5α-Cholestane	CSID 2006076	HMDB0041632	95997	35515	481-21-0	Sterol	372.375601536	C27H48	Not detected									Not detected
63	5β-Cholestan-3α-ol	Epicoprostanol	C12978	HMDB0001569	6329	31542	516-92-7	Sterol	388.370516158	C27H48O	[M+H-H2O]+	371.3671	-1.88492734007621	12.331	311.4272849106935	546.975223009109	95.087(100),81.07(85),93.07(52),67.054(50),55.054(38),69.072(28),109.104(27),121.101(25),83.084(16),41.039(14)	123.118 (100), 95.086 (96), 81.07 (88), 109.102 (75), 83.085 (65), 149.134 (53), 57.07 (49), 121.1 (48), 135.115 (45), 111.118 (40), 165.165 (40), 69.07 (36)	371.367 (100), 149.131 (16), 175.149 (14), 95.087 (13), 81.071 (10), 261.254 (9), 123.118 (8), 83.086 (7), 111.117 (7), 151.149 (7), 189.165 (7), 203.185 (7)	Not detected
62	7-Dehydrocholesterol	7-dehydrocholesterol	C01164	HMDB0000032	5101	17759	434-16-2	Sterol	384.33921603	C27H44O	[M+H-H2O]+	367.3362	-0.8166905412032281	12.101	714.2384716209554	598.0385103546021	81.07(100),145.101(71),57.069(63),67.052(62),55.054(57),159.117(56),105.069(54),95.085(47),69.07(46),133.101(36)	159.117 (100), 145.1 (66), 95.086 (45), 81.07 (33), 199.15 (25), 147.118 (25), 69.069 (21), 119.087 (20), 57.07 (17), 131.086 (16), 185.128 (14), 173.133 (13)	367.335 (100), 145.099 (38), 159.116 (13), 71.084 (11), 97.099 (10), 241.191 (10), 255.211 (9), 147.115 (8), 121.099 (7), 185.13 (7), 123.114 (6), 43.053 (5)	Not detected
76	7-Ketocholesterol	5-Cholesten-3β-ol-7-one	CSID 82599	HMDB0000501	3901	64294	566-28-9	Sterol	400.334130652	C27H44O2	[M+H]+	401.3438	4.484932868037105	11.155	504.0853684990376	253.31700108534838	95.086(100),81.07(93),69.07(41),57.07(37),109.102(32),55.054(25),107.086(24),93.07(23),67.055(23),79.055(21)	401.343 (100), 383.333 (15), 81.07 (9), 95.086 (9), 365.322 (8), 175.112 (6), 109.102 (4), 57.07 (3), 69.07 (3), 83.086 (3), 135.117 (3), 159.117 (3)	401.343 (100), 383.332 (2), 81.071 (1), 95.086 (1), 175.111 (1), 365.322 (1), 402.345 (1), 57.07 (0), 69.07 (0), 71.085 (0), 79.054 (0), 83.086 (0)	Not detected
66	7α-Hydroxy-4-cholesten-3-one *	7α-Hydroxy-4-cholesten-3-one	C05455	HMDB0001993	6419	17899	3862-25-7	Sterol	400.334130652	C27H44O2	[M+H]+	401.3432	2.989959715375359	10.99	3065.8125485284936	2701.3118522750156	97.065(100),95.086(41),81.07(34),149.096(28),69.07(26),57.07(22),93.07(22),121.065(21),177.128(21),107.086(20)	383.331 (100), 97.065 (73), 177.128 (61), 401.342 (57), 365.321 (22), 95.086 (19), 57.07 (14), 71.085 (14), 149.097 (13), 109.102 (12), 81.07 (11), 207.211 (11)	401.342 (100), 383.332 (22), 97.065 (4), 177.128 (4), 365.32 (4), 257.19 (3), 57.07 (1), 69.07 (1), 71.086 (1), 81.07 (1), 85.102 (1), 95.086 (1)	[M+FA-H]-	445.3318	0
140	7α-Hydroxycholesterol	7α-Hydroxy Cholesterol	C03594	HMDB0001496	6280	17500	566-26-7	Sterol	402.349780716	C27H46O2	[M+H-2H2O]+	367.338	4.0834326969204735	11.018	2064.96311757582	540.8985146348359	81.07(100),95.086(61),105.071(49),67.055(44),69.07(39),145.103(38),55.054(38),133.102(36),57.071(35),93.07(32)	145.102 (100), 81.07 (79), 159.118 (75), 147.117 (59), 133.102 (58), 95.086 (50), 109.101 (41), 105.07 (40), 69.07 (38), 83.086 (35), 57.07 (33), 173.133 (32)	367.338 (100), 145.101 (12), 159.118 (11), 81.071 (10), 133.102 (8), 97.102 (5), 109.101 (5), 147.118 (5), 71.086 (4), 95.086 (4), 111.118 (4), 173.133 (4)	Not detected
67	7β-Hydroxycholesterol	7β-Hydroxycholesterol	CSID 415508	HMDB0006119	NA	42989	566-27-8	Sterol	402.349780716	C27H46O2	[M+H-2H2O]+	367.3374	2.450063619989294	11.005	2064.96311757582	540.8985146348359	81.071(100),95.086(76),67.055(61),105.071(59),145.102(51),69.07(51),55.054(50),91.055(49),57.07(38),131.087(33)	367.3381 (100), 81.071 (99), 159.118 (92), 145.102 (74), 95.086 (52), 147.117 (49), 133.102 (44), 69.071 (36), 57.07 (35), 109.102 (32), 93.07 (31), 83.086 (30), 107.086 (30)	367.338 (100), 145.101 (10), 159.117 (10), 133.102 (8), 81.07 (7), 147.118 (5), 71.086 (4), 173.133 (4), 57.07 (3), 97.101 (3), 111.118 (3), 213.166 (3)	Not detected
65	Brassicasterol	Brassicasterol	C08813	HMDB0011181	3519	3168	474-67-9	Sterol	398.354866094	C28H46O	[M+H-H2O]+	381.3527	1.5733466683726585	12.21	861.6721133658094	167.12649769206047	81.069(100),93.069(54),95.086(48),107.085(45),69.069(45),119.084(39),105.072(36),67.053(29),109.1(29),97.1(29)			Not detected
91	Campesterol	Campesterol	C01789	HMDB0002869	167	28623	474-62-4	Sterol	400.691	C28H48O	[M+H-H2O]+	383.3675	-0.7825389475673793	12.693	675.6327132123231	457.03661229450046	81.07(100),109.101(89),55.054(86),107.086(85),69.07(75),161.134(65),105.073(57),119.088(49),43.054(46),67.055(40)	383.366 (100), 147.117 (70), 161.132 (70), 95.087 (68), 57.07 (37), 107.085 (33), 85.099 (32), 175.15 (29), 149.131 (27), 67.054 (25), 81.07 (19), 163.149 (19), 135.121 (18)	383.369 (100), 135.118 (14), 161.131 (13), 163.148 (10), 95.086 (9), 121.102 (9), 215.179 (8), 313.286 (7), 85.101 (6), 97.1 (6), 111.115 (6), 165.163 (6)	Not detected
74	Cholesterol	Cholesterol	C00187	HMDB0000067	163	16113	57-88-5	Sterol	386.354866094	C27H46O	[M+H-H2O]+	369.3527	1.6244635548079598	12.402	43.86760670229511	378.239835909755	69.07(100),107.085(73),119.084(65),67.053(61),81.069(59),91.054(57),147.116(49),93.07(47),105.074(43),95.086(40)	95.085 (100), 369.352 (86), 147.116 (74), 161.131 (70), 135.117 (52), 83.084 (47), 81.068 (46), 149.132 (40), 119.084 (36), 189.16 (34), 69.069 (33), 109.102 (28), 111.117 (28)	369.352 (100), 161.131 (13), 147.115 (11), 149.132 (9), 81.069 (8), 95.085 (7), 259.241 (7), 83.084 (6), 257.223 (6), 135.117 (5), 217.194 (5), 370.359 (5)	Not detected
77	Cholesterol 5α,6α-epoxide	Cholesterol 5α,6α-epoxide	C15992	NA	3894	49305	1250-95-9	Sterol	402.349792	C27H46O2	[M+H-H2O]+	385.3474	1.0380243904935615	11.561	6332.800056014042	564.0719626651278	105.07(100),95.086(98),159.117(93),69.07(83),81.07(72),91.055(64),145.102(60),55.054(60),131.085(52),109.101(51)	367.337 (100), 159.117 (41), 385.346 (38), 95.086 (35), 133.101 (28), 145.101 (27), 147.117 (27), 213.163 (26), 83.086 (23), 71.085 (22), 57.07 (21), 69.07 (19), 81.071 (18), 105.069 (18), 135.116 (18)	385.347 (100), 367.338 (63), 159.116 (9), 213.162 (7), 95.085 (6), 177.128 (5), 187.147 (5), 109.101 (4), 133.102 (4), 145.101 (4), 173.134 (4), 219.173 (4)	Not detected
79	Cholesteryl acetate	Cholesteryl acetate	C02530	HMDB0003822	57682	78242	604-35-3	Sterol	428.36543078	C29H48O2	Not detected									Not detected
84	Cholesteryl behenate	Cholesteryl behenate	C02530	HMDB0006727	58530	17002	61510-09-6	Sterol	708.67843206	C49H88O2	Not detected									Not detected
81	Cholesteryl linoleate	Cholesteryl linoleate	C15441	HMDB0000610	2284	41509	604-33-1	Sterol	648.584531687	C45H76O2	Not detected									Not detected
82	Cholesteryl oleate	Cholesteryl oleate	C14641	HMDB0000918	5872	46898	303-43-5	Sterol	650.600181752	C45H78O2	Not detected									Not detected
80	Cholesteryl palmitate	Cholesteryl palmitate	C11251	HMDB0000885	5844	3663	601-34-3	Sterol	624.584531676	C43H76O2	Not detected									Not detected
83	Cholesteryl stearate	Cholesteryl stearate	CSID 105677	HMDB0062461	5898	82750	35602-69-8	Sterol	652.615831816	C45H80O2	Not detected									Not detected
75	Coprostanol	Coprostan-3-ol	CSID 191826	HMDB0000577	5559	89519	360-68-9	Sterol	388.370516158	C27H48O	[M+H]+	371.3668	-2.692755518200208	12.587	59.29838281397853	161.66517607686126	95.084 (100), 67.052 (45), 55.053 (42), 81.069 (42), 109.098 (28), 69.068 (27), 71.083 (26), 45.033 (25), 83.083 (24), 107.084 (22), 91.051 (19), 135.113 (17)	109.098 (100), 371.375 (67), 149.129 (66), 95.084 (57), 123.115 (57), 81.069 (52), 135.114 (47), 97.099 (46), 121.101 (41), 125.092 (34), 57.068 (27), 163.147 (25)	371.367 (100), 109.1 (41), 161.129 (19), 189.159 (17), 95.086 (16), 90.972 (15), 93.067 (15), 265.901 (15), 81.069 (14), 97.098 (14), 71.085 (13), 137.132 (11)	Not detected
110	Corticosterone	Corticosterone	C02140	HMDB0001547	6314	16827	50-22-6	Sterol	346.214409448	C21H30O4	[M+H]+	347.2241	2.0159960647607518	7.355	5393.5011520392945	165.555192826157	121.065(100),105.07(100),97.065(87),91.055(71),93.07(68),119.086(56),79.054(51),107.086(50),95.086(47),123.082(46)	121.066 (100), 329.212 (70), 97.066 (57), 123.081 (48), 347.223 (42), 311.203 (40), 293.192 (33), 171.118 (27), 159.117 (25), 109.066 (24), 175.112 (24), 135.081 (23)	347.224 (100), 329.213 (23), 311.203 (8), 121.066 (6), 293.193 (6), 97.065 (3), 123.081 (3), 101.06 (2), 133.102 (2), 135.081 (2), 145.102 (2), 159.118 (2)	[M+FA-H]-	391.2128	1.7893075073075724	156.16420402997565	0	391.213(100), 381.184(24), 392.217(23), 44.998(13), 383.182(7), 382.187(5), 393.219(3), 112.986(3), 384.184(2)	44.998 (100), 373.627 (1), 377.63 (1), 609.584 (1)	44.998 (100), 391.213 (3), 32.665 (1)
73	Cortisone	Cortisone	C00762	HMDB0002802	271	16962	53-06-5	Sterol	360.193674006	C21H28O5	[M+H]+	361.2037	3.599086164378387	6.537	11136.522572707907	547.2715973142299	163.111(100),121.063(69),105.068(64),93.067(51),107.083(38),145.1(30),97.063(29),119.084(25),83.047(23),91.052(22)	163.111 (100), 361.207 (72), 121.063 (17), 343.195 (11), 301.182 (10), 283.172 (9), 145.1 (9), 265.16 (9), 299.168 (8), 105.068 (7), 325.183 (6), 97.062 (6)	361.206 (100), 163.111 (9), 343.195 (3), 301.184 (2), 105.069 (1), 119.082 (1), 121.063 (1), 145.101 (1), 265.161 (1), 267.177 (1), 283.17 (1), 285.187 (1)	[M+FA-H]-	405.1921	1.9743721557496157	7479.787865690356	105.86110104127647	137.06(100),136.053(28),44.998(25),149.061(24),109.066(24),57.035(22),122.038(21),329.175(16),107.051(9),311.166(9)	329.176 (100), 137.061 (51), 301.18 (17), 109.066 (13), 136.053 (11), 149.061 (11), 311.164 (11), 44.998 (9), 330.179 (8), 257.156 (7), 125.06 (7), 57.034 (5)	329.176 (100), 137.06 (13), 301.181 (13), 311.165 (13), 125.061 (8), 109.066 (5), 330.178 (5), 44.998 (4), 149.061 (3), 341.176 (3), 57.034 (2), 123.082 (2)
85	Desmosterol	Desmosterol	C01802	HMDB0002719	423	17737	313-04-2	Sterol	384.33921603	C27H44O	[M+H-H2O]+	367.3379	3.8112048878964893	11.983	347.56025980765446	524.032926306748	93.069(100),133.101(76),123.118(75),95.087(69),107.086(67),91.054(54),119.087(54),67.053(53),105.071(51),121.102(44)	367.339 (100), 81.071 (80), 147.116 (62), 119.088 (57), 109.1 (56), 213.163 (37), 203.182 (36), 283.242 (33), 133.103 (32), 159.118 (31), 239.89 (27), 83.085 (24)	367.34 (100), 147.118 (12), 81.071 (10), 123.118 (8), 231.214 (8), 175.153 (7), 191.186 (7), 367.291 (7), 151.144 (6), 163.152 (6), 233.226 (6), 85.101 (5)	Not detected
87	Dihydrocholesterol #	5α-Cholestan-3β-ol	CSID6413	HMDB0000908	5864	86570	80-97-7	Sterol	388.370516158	C27H48O	[M-H2O+H]+	371.3681	0.807823827728824	12.635	59.29838281397853	159.2672727701352				Not detected
69	Diosgenin	Diosgenin	C08898	NA	43646	4629	512-04-9	Sterol	414.313385	C27H42O3	[M+H]+	415.3217	1.2038860479599789	10.939	26147.66246641519	1832.7515865329347	69.07(100),157.102(83),253.196(66),159.117(48),147.118(42),133.102(42),121.101(35),145.101(30),109.101(26),107.086(24)	271.206 (100), 253.196 (57), 69.07 (20), 157.101 (12), 121.101 (10), 159.117 (10), 147.117 (9), 97.065 (6), 109.101 (6), 175.112 (5), 107.086 (5), 197.133 (4)	415.322 (100), 271.206 (66), 253.196 (12), 69.07 (3), 283.243 (3), 97.065 (2), 115.076 (2), 121.101 (2), 157.102 (2), 416.326 (2), 107.086 (1), 109.101 (1)	Not detected
90	Ergosterol	Ergosterol	C01694	HMDB0000878	5839	16933	57-87-4	Sterol	396.33921603	C28H44O	[M+H-H2O]+	379.3375	2.6361749101429552	12.039	541.3514649898342	31.594139846517095	69.07(100),41.038(31),83.086(25),105.071(25),57.07(21),93.069(17),81.07(16),79.054(16),145.103(14),55.056(14)	69.07 (100), 83.086 (24), 159.118 (17), 145.103 (16), 81.071 (16), 123.117 (14), 57.072 (12), 213.166 (10), 79.056 (10), 379.342 (10), 93.069 (9), 187.151 (8)	379.335 (100), 69.07 (81), 125.133 (55), 83.085 (46), 57.069 (32), 253.197 (23), 159.117 (22), 309.259 (20), 239.18 (17), 213.163 (16), 133.101 (14), 199.146 (12)	Not detected
96	Lanosterol	Lanosterol	C01724	HMDB0001251	6108	16521	79-63-0	Sterol	426.386166222	C30H50O	[M+H-H2O]+	409.3844	2.4426920030005945	12.598	562.7753814250008	367.86864100725035	121.101(100),107.085(81),109.101(72),81.069(69),95.085(68),69.07(61),93.07(58),149.134(46),135.115(36),161.131(33)	109.101 (100), 191.179 (76), 149.132 (60), 95.085 (49), 135.116 (41), 203.178 (38), 121.1 (33), 81.07 (28), 107.085 (18), 123.12 (17), 111.114 (16), 161.132 (15)	409.384 (100), 191.179 (40), 217.196 (16), 205.196 (14), 203.179 (12), 123.115 (11), 95.086 (9), 81.069 (8), 109.102 (8), 410.393 (8), 137.132 (7), 149.133 (7)	Not detected
86	Lathosterol	5α-Cholest-7-en-3β-ol	C01189	HMDB0001170	6052	17168	80-99-9	Sterol	386.354866094	C27H46O	[M+H-H2O]+	369.3512	-2.4367052279820807	12.352	43.86760670229511	388.37601172601444	369.35 (100), 149.132 (24), 135.116 (18), 217.193 (17), 370.352 (14), 153.162 (13), 369.174 (12), 161.131 (10), 210.92 (9), 272.919 (9), 145.095 (8), 187.153 (8)	191.177 (100), 203.179 (98), 175.146 (96), 107.085 (84), 133.099 (83), 81.07 (82), 67.055 (77), 189.17 (70), 135.116 (63), 200.889 (52), 147.115 (48), 369.234 (47)	93.071 (100), 55.054 (97), 91.052 (80), 67.054 (76), 147.12 (69), 81.07 (61), 79.054 (59), 119.083 (56), 83.085 (52), 95.085 (48), 121.103 (43), 84.959 (43)	Not detected
94	Stigmasterol	Stigmasterol	C05442	HMDB0000937	168	28824	83-48-7	Sterol	412.370516166	C29H48O	[M+H-H2O]+	395.3687	2.2763562214243445	12.664	336.5753735977325	263.17539369799846	69.07(100),83.086(97),55.055(92),81.071(86),95.084(61),107.086(60),67.054(51),119.086(46),109.101(37),105.071(32)	83.086 (100), 395.368 (77), 161.132 (55), 147.12 (50), 159.118 (38), 109.102 (30), 95.085 (29), 69.07 (25), 173.136 (23), 255.209 (21), 187.15 (18), 123.119 (18)	395.37 (100), 83.086 (33), 297.257 (18), 255.211 (15), 161.132 (13), 81.071 (12), 57.069 (10), 147.116 (9), 187.149 (9), 175.149 (8), 201.167 (8), 95.085 (7)	Not detected
95	β-Sitosterol	β-Sitosterol	C01753	HMDB0000852	169	27693	83-46-5	Sterol	414.38616623	C29H50O	[M+H-H2O]+	397.3844	2.516455099981772	12.982	378.6219301496934	228.3550235180585	81.071(100),161.131(91),107.085(89),147.117(86),69.071(84),55.054(83),93.07(82),95.086(73),133.101(64),119.088(53)	397.384 (100), 161.133 (95), 147.117 (73), 175.147 (68), 81.069 (59), 57.07 (53), 71.085 (51), 97.102 (49), 135.115 (46), 109.101 (43), 203.18 (42), 107.084 (34)	397.383 (100), 147.117 (12), 121.1 (10), 243.212 (10), 163.147 (8), 161.135 (7), 175.147 (7), 81.07 (5), 261.256 (5), 71.085 (4), 285.251 (4), 109.099 (3)	Not detected
115	12-Ketochenodeoxycholic acid	(3ALPHA,5BETA,7ALPHA)-3,7-DIHYDROXY-12-OXOCHOLAN-24-OIC ACID	CSID 85044	HMDB0000400	5389	16312	2458-08-4	Bile acid	406.27192	C24H38O5	[M+H]+	407.2786	-2.7008539118139145	8.37	816.741208012582	1949.4222348523033	197.134(100),145.102(95),105.071(91),107.086(67),119.086(65),157.102(64),213.164(63),93.07(59),159.118(57),81.07(56)	353.25 (100), 307.245 (41), 243.139 (35), 335.239 (28), 213.164 (15), 271.171 (8), 325.255 (8), 245.154 (7), 231.176 (6), 147.117 (6), 197.134 (5), 145.102 (5)	353.249 (100), 389.271 (49), 371.26 (36), 407.28 (17), 307.244 (12), 243.139 (11), 335.239 (11), 245.154 (4), 213.164 (3), 271.171 (3), 325.254 (3), 147.117 (2)	[2M-H]-	811.5394	4.189568614975472	188.79939225729555	352.8311940088633	405.266 (100), 406.268 (5), 406.196 (1), 405.347 (1)	405.266 (100),811.538 (38), 812.538 (4), 406.267 (4), 470.699 (1), 371.323 (1)	811.537 (100), 405.265 (25), 812.541 (13), 406.273 (2), 811.445 (1), 812. 042 (1), 549.081 (1)
102	7-Ketochenodeoxycholate	Nutriacholic Acid	CSID 17215957	HMDB0000467	5454	NA	4651-67-6	Bile acid	390.27701	C24H38O4	[M+H-H2O]+	373.2738	-1.3394993165557738	8.929	8301.051430513697	17827.300911159928	105.07(100),81.07(81),93.07(81),95.086(68),107.086(66),145.101(65),91.054(51),119.086(51),55.054(50),67.054(47)	355.265 (100), 337.255 (43), 159.119 (25), 147.118 (19), 145.102 (17), 105.071 (16), 173.134 (15), 81.071 (15), 95.086 (14), 107.086 (14), 161.134 (14), 319.245 (11)	355.266 (100), 373.277 (52), 337.254 (21), 247.171 (7), 319.242 (7), 159.118 (5), 165.129 (3), 173.134 (3), 207.137 (3), 213.166 (3), 81.072 (2), 107.087 (2)	[M+FA-H]-	435.2762	3.4460877944196655	385.22714085055105	501.7175001457807	44.998(100),389.27(98),390.272(19),343.271(6),273.221(5),1599.62(3),944.927(3),389.906(3),235.211(2),1328.317(2)	44.998 (25), 390.272 (15), 325.257 (1), 58.394 (1), 885.854 (1), 1079.011 (1), 1551.817 (1)
88	7-Ketodeoxycholic acid	7-Keto-3α,12-α-dihydroxycholanic Acid	CSID 163659	HMDB0000391	5380	16390	911-40-0	Bile acid	406.271924326	C24H38O5	[2M+H]+	813.5517	0	8.287	540.0487697769497	5081.5543351404385	353.249(100),371.258(43),335.237(39),271.169(28),389.268(14),317.227(11),245.154(11),253.159(9),285.184(4),311.201(4)	389.27 (100), 353.248 (83), 371.259 (39), 335.238 (15), 795.541 (6), 271.17 (6), 390.274 (4), 317.226 (2), 354.254 (2), 372.259 (2), 777.55 (1), 297.188 (1)	813.552 (100), 389.269 (45), 353.249 (23), 814.553 (11), 795.538 (9), 371.26 (8), 335.239 (3), 354.253 (2), 390.271 (2), 245.155 (1), 271.169 (1), 372.26 (1)	[M-H]-	405.266	4.6882788095587875	347.61936642792904	3129.373660282644	123.081(100),405.264(50),43.019(49),289.219(44),69.034(43),343.264(39),231.176(36),71.05(36),65.04(35),219.139(32)	123.081 (16), 406.269 (12), 289.218 (10), 287.201 (6), 343.265 (6), 57.034 (5), 361.276 (5), 271.203 (4), 251.206 (4), 205.161 (4), 231.179 (3), 43.018 (3)	406.269 (10), 289.216 (7), 361.273 (7), 343.264 (5), 341.252 (3), 71.049 (2), 113.096 (2), 123.079 (2), 205.16 (2), 271.207 (2), 287.205 (2), 369.245 (2)
70	7α-hydroxy-3-oxo-4-cholestenoic acid	7-Hydroxy-3-oxo-Cholest-4-en-26-oic Acid	C17337	HMDB0012458	63317	83036	115538-85-7	Bile acid	430.308309832	C27H42O4	[M+H]+	431.3178	3.9414093273478836	9.726	6719.351943955829	2154.227450020085	97.066(100),95.086(42),81.071(28),177.129(26),107.087(24),93.071(24),121.065(24),119.086(22),109.102(21),69.07(21)	97.064 (100), 395.296 (81), 413.301 (52), 269.188 (48), 177.125 (48), 431.32 (41), 367.303 (39), 191.178 (30), 297.218 (24), 377.284 (22), 239.18 (21), 237.182 (20)	431.316 (100), 395.295 (31), 413.304 (15), 97.065 (10), 377.286 (8), 109.101 (6), 297.222 (5), 367.295 (4), 143.105 (3), 177.127 (3), 239.173 (3), 247.163 (3)	[M-H]-	429.3011	1.3976204580419613	4258.6986157391975	505.2342006539926	411.288(100),123.081(87),277.216(82),429.301(49),412.295(25),305.21(19),359.265(16),263.2(11),306.217(10),384.266(9)	411.29 (40), 123.082 (17), 305.212 (12), 430.301 (9), 277.215 (7), 412.289 (3), 124.083 (2), 383.259 (1), 411.585 (1), 243.395 (1), 412.233 (1), 393.28 (1)	411.289 (15), 430.304 (13), 123.08 (3), 412.296 (3), 305.212 (2), 73.03 (1), 215.319 (1), 277.218 (1), 278.214 (1), 1158.195 (1)
68	Allocholic acid	Allocholic Acid	C17737	HMDB0000505	5491	81308	2464-18-8	Bile acid	408.28757	C24H40O5	[M+H-2H2O]+	373.2745	0.5357987218699357	9.155	715.2546326978041	8867.972712518957	119.087(100),107.086(58),79.055(51),121.101(49),147.117(47),91.055(43),133.103(43),95.086(40),55.055(39),145.103(38)	355.265 (100), 247.172 (36), 107.085 (30), 213.166 (25), 95.086 (22), 147.118 (22), 101.06 (18), 159.117 (18), 133.101 (17), 261.186 (17), 161.133 (16), 229.16 (15)	373.276 (100), 355.267 (59), 247.172 (8), 337.253 (8), 213.165 (7), 319.243 (7), 135.115 (6), 159.121 (5), 261.191 (5), 133.1 (4), 195.136 (4), 75.021 (3)	[M-H]-	407.2811	3.4374293331795456	855.6329550169991	8520.944428628236	407.279 (100), 93.034 (91), 289.215 (76), 95.049 (74), 205.159 (71), 69.034 (65), 68.996 (54), 261.192 (42), 42.042 (40), 24.382 (31), 333.218 (28), 354.246 (28), 639.96 (27)	407.2795 (100), 815.563 (12), 408.284 (4), 407.364 (2), 816.57 (2)	815.564 (100), 407.279 (74), 816.567 (13), 408.281 (3), 816.933 (1), 407.36 (1), 815.682 (1)
105	Alpha-Muricholic acid	α-Muricholic Acid	C17647	HMDB0000506	5492	NA	2393-58-0	Bile acid	408.28757	C24H40O5	[M+H-2H2O]+	373.2749	1.6073944431300307	8.334	259.9077872642275	3577.5350123928024	81.071(100),95.086(95),107.086(90),105.071(89),119.086(84),93.071(80),133.102(64),55.055(57),135.117(55),121.102(54)	355.264 (100), 159.117 (45), 161.133 (30), 337.254 (26), 147.117 (24), 95.086 (19), 133.102 (18), 135.118 (17), 195.139 (16), 81.07 (16), 177.127 (15), 121.102 (15), 199.15 (14), 119.087 (14)	355.265 (100), 373.274 (52), 337.253 (14), 159.118 (8), 147.116 (4), 161.134 (4), 207.138 (4), 319.241 (4), 173.132 (3), 241.196 (3), 343.263 (3), 355.341 (3)	[M+FA-H]-	453.2866	3.088553687769449	246.8264842441324	1830.7068029386262	407.281(100),405.265(67),44.998(63),387.255(18),408.284(16),371.259(11),406.266(8),357.243(7),147.572(4),341.244(3)	407.281 (100), 44.998 (22), 408.284 (14), 405.265 (13), 389.269 (3), 371.258 (2), 406.269 (2), 376.148 (1), 355.217 (1), 372.255 (1), 387.252 (1), 388.249 (1)	407.281 (100), 408.284 (12), 44.998 (11), 453.285 (4), 405.266 (3), 183.479 (1), 406.269 (1)
78	Beta-Muricholic acid	β-Muricholic Acid	C17726	HMDB0000416	5404	81298	2393-59-1	Bile acid	408.28757	C24H40O5	[M+H-H2O]+	391.2854	1.5334075842417696	8.417	526.3595246084485	7153.687986837763	105.07(100),81.07(86),159.117(65),95.086(61),91.053(54),67.054(53),119.085(53),93.07(49),145.101(46),107.086(44)	149.024 (100), 71.085 (24), 57.069 (13), 167.033 (5), 43.053 (2), 113.132 (2), 61.084 (1), 150.027 (1), 149.433 (1), 149.123 (1), 93.031 (1), 149.076 (1)	149.024 (100), 71.085 (26), 167.034 (21), 113.133 (9), 57.07 (7), 279.16 (4), 168.037 (2), 149.58 (1), 149.414 (1), 149.892 (1), 72.086 (1), 149.436 (1)	[M-H]-	407.2815	4.419547659304217	1002.9177977786243	965.7726941571938	249.982(100), 1203.265 (71), 949 (70), 251.527 (70), 1548.119 (58), 561.108 (45), 230.750 (41), 47.842 (38)	407.279 (100), 1372.087 (21), 372.267 (15), 260.083 (13), 213.487 (13), 408.277 (8), 471.111 (8), 46.038 (7), 371.264 (7), 702.188 (6), 901.246 (6), 1401.601 (5)	407.282 (100), 94.364 (8), 408.291 (5), 358.474 (4), 792.095 (4), 1135.734 (4), 1164.59 (4), 43.949 (3), 371.259 (3), 407.331 (3), 408.095 (3), 471.483 (3)
89	Chenodeoxycholic acid	Chenodeoxycholic acid	C02528	HMDB0000518	207	16755	474-25-9	Bile acid	392.29266	C24H40O4	[M+H-2H2O]+	357.279	-1.1195732187262017	9.595	1318.966815334985	9937.353677220317	55.052(100),95.087(67),119.084(50),107.085(46),135.117(39),109.101(38),105.067(35),159.112(34),121.097(33),67.052(32)	83.084 (100), 161.132 (77), 135.117 (59), 95.083 (55), 79.051 (44), 201.158 (43), 81.07 (42), 55.054 (42), 121.098 (41), 247.169 (40), 215.177 (38), 195.134 (37)	357.279 (100), 135.116 (21), 247.167 (20), 339.269 (18), 149.134 (16), 189.163 (15), 135.077 (13), 357.322 (13), 215.178 (11), 121.098 (10), 209.153 (10), 221.15 (10)	[M-H]-	391.2846	-0.5111369065039598	382.97143226022206	4806.869881870187	391.278(100),593.49(59),1142.273(42),319.41(36),362.048(30),988.517(28),123.677(26),65.875(26),878.334(22),657.679(19)	391.285 (100), 392.286 (7), 1499.094 (4), 373.271 (3), 392.961 (3), 571.945 (3), 676.346 (3), 934.229 (3), 995.616 (3), 333.534 (2), 23.454 (2), 541.056 (2)	391.283 (100), 349.366 (4), 391.223 (3), 177.083 (2), 392.286 (2), 966.538 (2), 1253.664 (2), 40.131 (1), 391.565 (1), 391.957 (1), 1377.933 (1)
93	Cholic acid	Cholic acid	C00695	HMDB0000619	206	16359	81-25-4	Bile acid	408.28757	C24H40O5	[2M+H]+	817.583	0	9.091	1512.7004775240096	40626.20773869317	355.265(100),373.276(26),337.253(5),356.267(4),245.155(4),213.164(2),319.245(2),199.148(2),247.169(2),259.169(1)	373.273 (100), 355.263 (51), 817.579 (11), 799.567 (7), 374.275 (4), 391.282 (4), 781.558 (3), 356.263 (2), 337.25 (2)	817.581 (100), 373.273 (44), 355.262 (15), 799.569 (11), 818.582 (11), 391.283 (3), 781.556 (3), 800.566 (2), 337.253 (1), 356.262 (1), 373.352 (1), 374.275 (1)	[2M-H]-	815.5683	1.2261388776100703	855.6329550169991	8520.944428628236	407.281(100),408.283(3),727.368(1),883.113(1)	407.281 (100), 815.569 (28), 408.285 (4), 816.569 (3), 407.362 (1)	815.569 (100), 407.281 (51), 816.57 (10), 408.283 (2), 407.237 (1), 815.451 (1), 815.689 (1), 816.009 (1)
117	Coprocholic Acid	3α,7α,12α-Trihydroxycoprostanic Acid	CSID 109066	HMDB0000601	5577	18402	547-98-8	Bile acid	450.33452	C27H46O5	[M+NH4]+	468.3698	1.9215585633434418	9.833	2142.1573233431964	1400.9393385072165	397.312(100),159.118(66),95.086(49),119.086(45),227.181(44),107.086(43),97.102(42),145.102(42),109.101(40),147.118(38)	397.312 (100), 415.323 (27), 379.299 (3), 287.202 (2), 145.102 (2), 213.163 (2), 227.179 (2), 241.197 (2), 255.21 (2), 398.316 (2), 159.117 (2), 355.261 (1)	415.323 (100), 397.312 (77), 468.37 (54), 468.439 (5), 379.302 (3), 415.407 (3), 397.392 (2), 398.314 (2), 416.324 (2), 469.377 (2), 95.084 (1), 97.1 (1)	[M-H]-	449.3276	2.002992916530067	469.0669025302017	866.9421611661336	449.328(100),450.333(12),447.315(8),432.323(6),385.314(5),431.317(4),247.205(3),159.082(3),359.32(3),351.272(2)	449.327 (100), 450.331 (14), 431.318 (2), 447.31 (1), 413.311 (1)	449.327 (100), 450.332 (13), 411.289 (1), 449.263 (1), 449.416 (1)
104	Dehydrocholic acid	Dehydrocholic acid	CSID 6422	NA	3990	NA	81-23-2	Bile acid	402.24063	C24H34O5	[M+NH4]+	420.2746	-0.9517586833856606	7.124	5741.678163886694	225.32740216094376	197.133(100),211.148(98),367.229(90),321.222(62),159.116(61),147.117(53),93.069(48),107.086(46),157.103(45),209.132(43)	367.227 (100), 385.238 (82), 339.232 (54), 349.216 (38), 321.222 (26), 257.154 (9), 303.209 (7), 331.205 (7), 159.116 (6), 241.122 (5), 195.117 (4), 197.132 (4)	385.238 (100), 403.247 (37), 367.227 (26), 420.275 (11), 339.232 (9), 349.217 (7), 321.221 (4), 385.318 (2), 85.064 (1), 105.07 (1), 153.087 (1), 182.104 (1)	[M-H]-	401.2332	0.9969264757085871	721.4539076084828	11.56041	249.152(100), 109.064 (93), 69.033(75), 149.061(66), 147.081(63), 137.096(61), 215.143(46), 289.173(43), 149.097(40)	401.233 (100), 331.191 (68), 69.034 (32), 109.069 (32), 249.15 (25), 215.145 (23), 313.179 (20), 291.165 (20), 120.059 (18), 122.068 (18), 59.014 (17), 402.231 (13)	401.234 (100), 331.194 (49), 402.24 (29), 313.183 (20), 249.149 (15), 289.177 (13), 146.073 (10), 184.301 (8), 223.986 (6), 287.197 (6), 344.202 (6), 1568.252 (6)
101	Dehydrolithocholic acid	3-Oxo-5β-cholanoic Acid	C03070	NA	42717	17639	1553-56-6	Bile acid	374.2821	C24H38O3	[M+H]+	375.291	2.931058831701518	10.1	1334.6210886090796	4074.697945827604	93.07(100),95.087(88),81.071(88),147.118(68),107.086(63),121.102(60),105.071(53),119.087(51),133.103(45),109.102(43)	339.271 (100), 357.281 (67), 321.259 (35), 161.134 (30), 135.119 (30), 175.149 (26), 123.117 (25), 147.117 (25), 229.161 (25), 81.07 (21), 95.087 (20), 121.102 (16), 133.102 (15)	357.282 (100), 339.271 (64), 375.293 (19), 135.117 (8), 229.159 (7), 321.258 (7), 149.134 (5), 161.133 (4), 207.139 (4), 121.102 (3), 123.118 (3), 147.116 (3)	[2M-H]-	747.5568	0.535076398073821	71.28823684771918	58.61264197554066	373.275(100), 374.276(4),373.358(1),373.388(1)	373.275 (100), 374.28 (3), 747.553 (3), 373.356 (1)	373.275 (100), 747.556 (50), 748.558 (8), 374.278 (6), 108.31 (1), 747.649 (1), 893.06 (1)
64	Deoxycholic acid	Deoxycholic acid	C04483	HMBD0000626	265	28834	83-44-3	Bile acid	392.29266	C24H40O4	[M+H-2H2O]+	357.2799	1.3994629980252922	9.682	1318.966815334985	9937.353677220317	81.071(100),95.087(95),107.086(82),93.071(79),105.071(67),119.086(60),67.055(56),109.102(50),133.102(48),79.054(48)	357.281 (100), 135.118 (50), 109.102 (47), 95.086 (47), 215.181 (39), 81.07 (38), 247.17 (34), 149.133 (34), 147.117 (31), 261.187 (29), 107.086 (26), 161.134 (26)	357.281 (100), 339.27 (10), 195.139 (5), 215.181 (5), 221.154 (5), 247.171 (5), 135.118 (4), 243.211 (4), 275.202 (4), 161.133 (3), 175.149 (3), 229.195 (3)	[M-H]-	391.2852	1.0222722452994266	382.97143226022206	4806.869881870187	343.264(100),391.285(84),345.28(72),69.034(43),327.266(38),311.24(28),43.019(25),347.296(24),57.035(19),81.035(14)	391.285 (100), 345.28 (16), 392.287 (7), 327.267 (7), 343.264 (6), 347.293 (5), 329.284 (3), 355.264 (3), 297.222 (2), 69.035 (2), 123.08 (2), 311.239 (2)	391.285 (100), 392.288 (10), 345.278 (7), 327.271 (3), 329.284 (2), 343.264 (2), 347.293 (2), 373.274 (2), 41.003 (1), 67.018 (1), 170.748 (1), 299.239 (1)
116	Gamma-Muricholic acid	Hyocholic acid	C17649	HMDB0000760	5728	81244	547-75-1	Bile acid	408.28757	C24H40O5	[M+H-2H2O]+	373.2753	2.678987867756577	8.784	853.4098715580253	4389.610339717143	105.071(100),81.071(90),159.118(89),119.086(86),107.086(83),145.102(74),93.07(72),95.086(71),133.102(64),147.118(57)	355.265 (100), 159.118 (35), 147.118 (26), 161.134 (21), 337.255 (20), 135.118 (15), 121.101 (12), 133.102 (12), 173.133 (12), 213.164 (12), 373.274 (11), 145.102 (11)	355.265 (100), 373.275 (47), 337.255 (12), 159.118 (6), 161.133 (4), 147.118 (3), 319.247 (3), 109.102 (2), 135.118 (2), 149.133 (2), 173.134 (2), 199.15 (2)	[M+FA-H]-	453.2867	3.309163935366674	346.9669339294937	1391.4733463751702	407.281(100),44.998(32),408.283(12),389.27(11),390.271(3),234.163(3),57.046(2),347.222(2),328.233(2),325.25(1)	405.265 (100), 811.538 (38), 406.267 (4), 812.538 (4), 371.323 (1), 470.7 (1), 628.204 (1)	811.537 (100), 405.265 (25), 812.541 (13), 406.273 (2), 405.21 (1), 549.081 (1), 629.562 (1), 693.795 (1), 811.445 (1), 812.042 (1), 812.696 (1)
71	Glycochenodeoxycholic acid	Sodium glycochenodeoxycholate	C05466	HMDB0000637	5610	36274	640-79-9	Bile acid	449.3141	C26H43NO5	[M+H-H2O]+	432.3107	-1.6192058165454055	9.021	410.38933772905295	11910.68584401135	76.039(100),81.07(59),95.085(51),133.101(48),121.101(47),107.085(45),93.07(41),105.07(39),147.117(37),159.117(36)	414.3 (100), 339.268 (48), 321.256 (37), 76.039 (34), 158.082 (21), 201.164 (16), 215.18 (14), 175.149 (13), 161.132 (12), 149.132 (12), 189.164 (12), 238.144 (10)	414.3 (100), 432.311 (24), 339.269 (9), 321.259 (4), 76.04 (3), 158.08 (3), 175.149 (2), 189.165 (2), 93.073 (1), 105.069 (1), 133.1 (1), 147.116 (1)	[M-H]-	448.3064	0.22306172736971397	264.0540553126525	4556.20669218926	74.0245 (100), 448.307 (4), 386.306 (3), 84.044 (2), 75.029 (2), 330.243 (2), 384.287 (2), 73.807 (1), 69.034 (1), 290.208 (1), 291.212 (1), 331.246 (1)	74.025 (100), 448.306 (68), 449.308 (8), 386.307 (7), 387.31 (3), 384.289 (2), 84.045 (1), 69.035 (1), 74.062 (1), 330.247 (1), 72.046 (1), 368.288 (1), 404.323 (1)	448.307 (100), 74.025 (29), 449.309 (14), 386.307 (2), 387.308 (1), 448.396 (1)
108	Glycocholic acid	Glycocholic acid hydrate	C01921	HMDB0000138	5169	29746	475-31-0	Bile acid	465.30904	C26H43NO6	[2M+H]+	931.629	3.3275048329513615	8.528	302.2558415387697	449.4936363589239	412.287(100),430.297(41),337.254(23),448.307(11),319.244(6),413.288(5),466.315(5),76.039(3),431.302(3),213.163(2)	466.319 (100), 430.296 (37), 448.308 (35), 931.629 (22), 412.287 (19), 467.319 (7), 932.628 (4), 466.403 (3), 337.253 (3), 431.3 (2), 449.31 (2), 448.392 (1)	931.63 (100), 466.318 (36), 932.631 (12), 448.308 (11), 430.295 (9), 412.288 (4), 466.405 (1), 467.323 (1), 913.604 (1)	[M-H]-	464.3027	3.230651038689573	206.4237249235757	741.9238720842127	74.025(100), 69.035(4), 464.302(3), 402.302(3), 95.051(2), 72.045(2), 400.286(1)	464.302 (100), 74.025 (98), 465.306 (13), 402.301 (9), 400.285 (2), 107.051 (2), 95.051 (2), 262.185 (1), 398.268 (1), 420.31 (1)	74.025 (19), 465.307 (9), 402.302 (2), 400.286 (1), 464.395 (1)
156	Glycodeoxycholic acid	Glycodeoxycholic acid sodium salt	C05464	HMDB0000631	5604	27471	360-65-6	Bile acid	449.31412	C26H43NO5	[M+H]+	450.3209	-2.220638660193645	9.171	1364.3587048604861	3093.444378663525	76.039(100),107.086(52),109.101(52),81.069(50),119.085(45),95.086(42),105.07(41),135.117(38),133.101(36),159.117(36)	414.3 (100), 339.267 (38), 321.257 (23), 76.039 (18), 215.178 (11), 158.081 (10), 135.117 (9), 161.133 (6), 211.148 (6), 252.159 (6), 278.174 (5), 175.147 (5)	414.299 (100), 432.309 (13), 339.268 (7), 450.319 (7), 415.3 (4), 76.039 (2), 321.256 (2), 147.116 (1), 149.132 (1), 158.083 (1), 199.144 (1), 215.18 (1)	Not detected
143	Glycohyodeoxcholic acid	Glycohyodeoxycholic Acid	NA	NA	NA	NA	13042-33-6	Bile acid	449.31412	C26H43NO5	[M+H-H2O]+	432.3107	-1.6192058165454055	8.231	365.47604049005287	8518.188575186323	76.039(100),81.07(92),107.085(68),95.086(60),133.101(57),119.085(56),161.132(53),121.101(53),93.07(51),105.069(50)	414.299 (100), 339.27 (59), 76.039 (39), 321.258 (30), 161.133 (21), 175.147 (21), 201.165 (20), 158.081 (19), 135.117 (14), 215.178 (11), 81.07 (11), 252.161 (10)	414.301 (100), 432.312 (37), 339.269 (12), 76.039 (7), 321.257 (4), 158.081 (3), 175.148 (3), 215.178 (3), 414.384 (3), 135.118 (2), 161.131 (2), 201.164 (2)	[M-H]-	448.3071	1.7844910329765329	379.2876679215021	7894.521350631269	74.025 (100), 386.302 (3), 84.046 (2), 75.027 (2), 448.303 (2), 41.999 (1), 348.29 (1), 355.265 (1), 368.294 (1)	74.025 (100), 448.306 (72), 449.308 (8), 386.307 (4), 84.045 (3), 404.315 (2), 387.305 (1), 368.294 (1), 350.282 (1)	448.307 (100), 74.025 (42), 449.31 (10), 386.306 (4), 84.047 (1), 358.313 (1)
106	Glycolithocholic acid	Glycolithocholic Acid sodium salt	C15557	HMDB0000698	5666	37998	474-74-8	Bile acid	433.31921	C26H43NO4	[M+H-H2O]+	416.3177	2.88241407939896	9.574	1936.8797547876125	11759.23054866446	76.039(100),81.071(63),95.086(48),107.086(46),121.102(38),67.055(37),93.07(35),109.102(34),135.117(34),119.087(33)	76.04 (100), 323.276 (49), 416.317 (38), 341.284 (37), 85.065 (14), 213.164 (13), 135.118 (11), 149.134 (10), 107.087 (9), 81.07 (9), 161.133 (9), 187.15 (8)	416.318 (100), 76.04 (24), 341.286 (15), 323.275 (13), 416.401 (3), 85.066 (2), 121.101 (2), 135.117 (2), 158.081 (2), 213.165 (2), 417.319 (2), 81.07 (1)	[M-H]-	432.3128	3.238395902202368	898.9571544508474	5952.613125623912	74.025(100),84.046(5),56.013(2),388.324(2),432.31(2),75.027(1),72.046(1)	432.312 (58), 388.323 (6), 433.312 (4), 84.045 (2), 72.045 (2), 56.013 (1), 386.295 (1), 433.252 (1)	74.025 (66), 433.316 (10), 388.323 (5), 433.363 (1)
107	Glycoursodeoxycholic acid	Glycoursodeoxycholic acid	CSID 19973534	HMDB0000708	5676	89929	64480-66-6	Bile acid	449.31412	C26H43NO5	[2M+H]+	899.6367	0.6669358864117865	8.055	8803.851570205412	266.4582120186482	414.301(100),339.269(19),321.259(6),415.304(6),158.082(5),76.04(4),201.165(3),175.148(3),432.31(3),215.18(3)	414.301 (100), 432.311 (56), 450.322 (23), 899.637 (23), 415.306 (6), 900.639 (4), 339.269 (3), 414.388 (3), 433.314 (3), 201.166 (1), 76.039 (1), 149.133 (1)	899.637 (100), 414.301 (24), 432.311 (18), 900.638 (14), 450.322 (12), 339.269 (1), 415.302 (1), 433.31 (1), 451.327 (1), 881.635 (1)	[M-H]-	448.3072	2.007551964370537	2870.796502180181	1767.6950399466164	74.025(100),84.047(3),386.308(3),72.046(2),449.306(1),448.309(1),330.242(1),160.49(1)	74.025 (100), 448.307 (59), 449.309 (8), 386.308 (4), 84.044 (1), 72.045 (1), 276.191 (1), 387.307 (1), 402.306 (1), 404.316 (1)	74.025 (38), 449.31 (13), 386.306 (2), 448.407 (1)
103	Hyodeoxycholic acid	Hyodeoxycholic acid	CSID 8139282	HMDB0000733	5701	52023	83-49-8	Bile acid	392.29266	C24H40O4	[M+H-2H2O]+	357.2805	3.078813425328543	8.938	702.2791799199068	18762.546605987456	81.07(100),93.07(92),105.071(86),119.086(82),95.086(76),67.055(65),55.054(62),107.086(60),121.102(55),91.054(51)	161.134 (100), 221.154 (58), 135.117 (50), 81.07 (46), 149.133 (38), 147.117 (36), 121.102 (35), 95.086 (34), 175.15 (31), 109.102 (30), 107.086 (29), 215.18 (27)	357.28 (100), 161.134 (13), 221.155 (13), 135.117 (7), 275.202 (6), 339.269 (5), 81.07 (4), 149.134 (4), 175.149 (4), 95.086 (3), 121.102 (3), 147.117 (3)	[2M-H]-	783.5821	5.870476112180426	169.33442622843972	9464.87458529205	44.998(100),391.285(87),392.285(17),24.898(13),328.786(5),373.273(4),888.95(3),906.978(3),326.254(2),23.227(2)	391.287 (100), 783.583 (22), 392.283 (11), 256.109 (8), 391.761 (7), 784.592 (5), 415.407 (4), 103.806 (4), 392.021 (4), 779.059 (3), 1589.939 (3), 766.301 (3)	783.579 (100), 391.284 (94), 621.239 (20), 1224.268 (17), 784.581 (13), 861.818 (11), 88.476 (8), 784.144 (8), 1240.523 (8), 1047.652 (7), 77.053 (6), 515.71 (6), 1167.224 (6)
111	Lithocholic acid	Lithocholic acid	C03990	HMDB0000761	209	16325	434-13-9	Bile acid	376.29775	C24H40O3	[M+H-H2O]+	359.2942	-2.2265875709281064	10.1	330.9211542135774	4779.502228280505	81.07(100),95.086(96),93.07(84),107.086(63),135.116(60),55.054(56),121.102(53),109.101(51),133.1(41),79.054(35)	95.086 (100), 135.117 (95), 81.07 (79), 149.133 (73), 109.1 (58), 121.101 (54), 163.15 (50), 83.085 (45), 195.136 (43), 107.086 (43), 359.291 (42), 123.117 (39)	359.295 (100), 341.284 (17), 149.132 (15), 195.139 (14), 95.084 (13), 135.116 (13), 163.147 (10), 249.184 (10), 109.099 (7), 121.102 (7), 191.181 (7), 323.272 (7)	[M+FA-H]-	421.2969	3.56043445850509	368.6931335133112	5425.534343391048	375.292(100),44.998(78),376.297(13),357.272(6),1033.39(2),245.539(2),1270.713(2),112.671(1)	375.29 (100), 44.998 (19), 376.296 (11), 376.253 (1), 606.862 (1)	375.291 (100), 44.998 (19), 376.296 (15), 421.297 (3), 515.966 (1), 1313.821 (1)
113	Murideoxycholic acid	Murideoxycholic Acid	C15515	HMDB0000811	5775	52030	668-49-5	Bile acid	392.29266	C24H40O4	[M+H-2H2O]+	357.2793	-0.27989306974051215	8.52	962.958318517613	3248.7692105915876	81.069(100),95.085(77),93.069(72),105.069(69),107.085(63),119.085(63),55.053(50),133.101(49),79.054(47),67.054(42)	357.279 (100), 161.132 (89), 81.069 (62), 147.117 (55), 135.117 (53), 221.154 (51), 95.085 (48), 149.132 (43), 107.085 (41), 109.101 (38), 121.101 (36), 93.069 (31)	357.28 (100), 161.133 (12), 221.153 (12), 135.116 (9), 81.07 (5), 175.148 (5), 275.199 (5), 149.132 (4), 247.169 (4), 339.268 (4), 95.085 (3), 107.084 (3)	[M+FA-H]-	437.2916	2.9728446647837132	301.11450428397626	2314.836177066258	391.286(100),44.998(58),392.293(12),373.277(2),391.601(2),951.469(2),65.776(2),390.619(2),697.649(2),148.454(2)	391.286 (100), 44.998 (16), 164.587 (1), 218.974 (1), 100.623 (1), 391.214 (1), 392.291 (8), 392.769 (1), 930.893 (1)	391.285 (100), 392.288 (21), 44.998 (19), 437.292 (3), 46 (2), 416.978 (1)
112	Nordeoxycholic acid	Nor-Desoxycholic Acid	CSID 168272	NA	NA	NA	53608-86-9	Bile acid	378.27701	C23H38O4	[M+H-2H2O]+	343.263	-2.039252701266422	9.343	2474.582274791334	644.2688227376769	93.07(100),105.071(99),95.085(80),81.07(74),79.054(74),91.054(74),107.085(72),119.086(67),109.101(46),121.1(46)	343.266 (100), 109.101 (61), 149.133 (58), 135.119 (55), 283.244 (54), 95.086 (54), 173.133 (53), 161.132 (49), 107.085 (48), 247.17 (47), 325.252 (44), 121.102 (44)	343.265 (100), 325.253 (22), 215.178 (8), 163.147 (7), 233.154 (7), 147.116 (5), 149.133 (5), 247.171 (5), 261.187 (5), 283.246 (5), 307.244 (5), 161.132 (4)	[M-H]-	377.2702	2.650620165537467	6138.6060920602795	410.4020763072987	331.265(100),377.272(66),69.034(66),57.034(58),329.249(48),313.257(41),297.222(41),43.018(31),333.281(29),81.036(22)	377.271 (100), 331.264 (22), 313.253 (12), 329.246 (10), 378.276 (10), 333.28 (6), 69.035 (4), 109.068 (3), 332.269 (3), 295.21 (2), 298.223 (2), 303.271 (2)	377.27 (100), 331.263 (8), 378.273 (7), 329.247 (3), 333.281 (3), 332.269 (2), 71.052 (1), 303.27 (1), 313.253 (1), 330.252 (1)
144	Taurochenodesoxycholic acid	Sodium taurochenodeoxycholate	C05465	HMDB0000951	5897	16525	516-35-8	Bile acid	499.29676	C26H45NO6S	[M+H-2H2O]+	464.2831	-0.8615433127186379	8.862	316.17170129522924	3524.5618521585257	126.022(100),107.086(33),109.101(28),119.085(23),93.069(23),121.101(23),95.086(21),81.07(21),149.131(19),135.119(17)	464.282 (100), 126.023 (45), 339.268 (34), 201.164 (29), 215.18 (29), 208.065 (27), 149.133 (19), 321.257 (15), 175.148 (14), 161.134 (11), 121.103 (10), 262.111 (9)	464.283 (100), 339.267 (5), 126.022 (4), 201.162 (4), 208.065 (4), 215.178 (3), 149.131 (2), 161.133 (2), 321.259 (2), 465.282 (2), 107.084 (1), 133.1 (1)	[M-H]-	498.2889	0	755.5532044364128	23104.194404210033	498.291(100), 79.958(18), 499.294(14), 106.981(7), 124.008(6), 80.965(4)	498.291 (100), 499.294 (16), 124.008 (1), 79.958 (1)	498.291 (100), 499.294 (14)
72	Taurocholic acid	Taurocholic acid sodium salt hydrate	C05122	HMDB0000036	5104	28865	81-24-3	Bile acid	515.29167	C26H45NO7S	[M+H-2H2O]+	480.2801	3.5396011619636383	8.185	58.56616550166816	5596.59332098701	126.023(100),81.071(30),209.132(26),157.101(26),199.152(22),131.085(22),208.062(22),171.117(21),159.118(21),213.164(20)	462.267 (100), 337.254 (75), 126.021 (34), 319.242 (28), 227.143 (13), 209.134 (9), 208.065 (9), 159.116 (8), 213.164 (6), 225.166 (6), 227.179 (6), 161.135 (5)	462.269 (100), 480.278 (38), 337.253 (23), 126.024 (4), 319.244 (3), 199.149 (2), 208.063 (2), 213.167 (2), 227.178 (2), 241.165 (2), 248.093 (2), 352.159 (2)	[M-H]-	514.2841	0.5833351642111702	543.3667408106547	4708.421780560218	514.286(100),515.287(15),79.958(11),124.007(8),106.981(7),80.965(3)	514.285 (100), 515.288 (16), 124.008 (1), 79.957 (1)	514.284 (100), 515.287 (14), 79.958 (1)
119	Taurodeoxycholic acid	Taurodeoxycholic Acid (sodium salt)	C05463	HMDB0000896	5853	9410	516-50-7	Bile acid	499.29676	C26H45NO6S	[M+H-H2O]+	482.2953	2.6954440568148472	9.028	76.66520512363157	2220.42230257978	126.023(100),81.071(50),95.086(28),147.118(27),107.084(25),119.086(23),109.103(22),135.119(22),208.066(22),121.1(21)	464.284 (100), 339.27 (32), 126.022 (22), 215.178 (16), 321.256 (10), 229.164 (8), 229.194 (7), 243.21 (7), 107.087 (6), 203.141 (5), 203.175 (5), 370.203 (4)	464.284 (100), 482.295 (21), 126.02 (5), 339.27 (3), 382.207 (3), 147.114 (2), 274.108 (2), 321.268 (2), 328.159 (2), 354.168 (2), 465.288 (2), 119.083 (1)	Not detected
118	Taurolithocholic acid	Sodium taurolithocholate	C02592	HMDB0000722	5690	36259	516-90-5	Bile acid	483.30184	C26H45NO5S	[M+H-H2O]+	466.3008	3.6457153836561487	9.612	1771.1043106016675	2441.6628601988914	126.023(100),107.086(32),109.102(31),121.102(31),81.07(29),135.118(29),95.086(24),149.135(17),147.118(15),67.055(15)	466.302 (100), 126.023 (44), 341.285 (41), 323.276 (22), 135.117 (10), 208.066 (9), 149.133 (8), 302.143 (7), 222.082 (7), 290.142 (7), 163.15 (6), 81.07 (5)	466.301 (100), 341.286 (8), 126.023 (7), 323.273 (4), 466.39 (3), 290.148 (2), 302.142 (2), 149.133 (1), 163.147 (1), 189.163 (1), 208.068 (1), 222.081 (1)	[M-H]-	482.2952	2.488102722232848	1137.350934502962	2226.0838654857885	482.296(100),79.958(29),483.298(12),106.981(8),80.965(8),124.008(7),482.388(2)	482.296 (100), 483.299 (15), 124.007 (1), 79.957 (1)	482.296 (100), 483.299 (13), 79.958 (1)
132	Tauromuricholic acid	Tauro-α-muricholic acid sodium salt	CSID 147312	HMBD0000932	5881	NA	25696-60-0	Bile acid	515.291673489	C26H45NO7S	[M+H-2H2O]+	480.2781	-0.6246381002621966	7.059	506.9979734395445	5629.370654930053	126.023(100),159.119(21),133.101(19),147.119(18),119.086(16),161.134(15),157.101(14),135.117(14),145.102(14),81.069(13)	337.256 (100), 126.022 (82), 462.269 (72), 355.265 (27), 319.243 (26), 208.064 (11), 450.266 (10), 161.134 (10), 147.118 (9), 159.117 (9), 241.159 (8), 173.133 (7)	480.281 (100), 462.27 (25), 126.022 (17), 337.254 (14), 355.265 (12), 208.065 (2), 319.244 (2), 450.269 (2), 480.366 (2), 119.083 (1), 159.116 (1), 161.13 (1)	[M-H]-	514.2836	-0.3888904877843329	612.4009645537893	3352.897048002428	514.285(100),515.287(15),79.957(12),124.007(6),106.981(5),80.966(4),514.381(2),430.295(1)	514.285 (100), 515.287 (14), 124.007 (1), 79.958 (1)	514.284 (100), 515.288 (14)
130	Tauroursodeoxycholic acid	Sodium tauroursodeoxycholate	CSID 25949321	HMDB0000874	5835	NA	14605-22-2	Bile acid	499.29676	C26H45NO6S	[2M+H]+	999.6054	4.401736925423149	7.715	24.5955777936898	1273.5967344673893	464.283(100),465.288(11),339.269(4),175.148(3),126.022(2),189.167(2),161.131(2),314.147(2),482.301(2),274.113(1)	464.284 (100), 999.602 (48), 482.296 (16), 1000.603 (13), 500.305 (10), 465.287 (8), 981.586 (7), 483.3 (5), 300.129 (3), 982.599 (3), 139.735 (2), 963.573 (2)	999.604 (100), 1000.602 (26), 464.283 (21), 482.297 (8), 500.302 (6), 981.585 (5), 465.289 (3), 981.61 (3), 126.02 (2), 107.085 (1), 339.262 (1), 483.984 (1)	[M-H]-	498.2894	1.0034329447669899	1355.485565278535	34170.965474192715	498.29(100), 79.958(17), 499.293(12), 124.007(8), 106.981(6), 80.965(5)	498.29 (100), 499.293 (16), 80.965 (1), 106.982 (1), 79.958 (1), 124.007 (1)	498.29 (100), 499.293 (13), 124.009 (1)
120	Tauro-β-muricholic acid	Tauro-β-muricholic Acid (sodium salt)	CSID 147312 (FREE ACID)	HMDB0000932 (FREE ACID)	5881 (FREE ACID)	NA	145022-92-0	Bile acid	515.291673489	C26H45NO7S (FREE ACID)	duplicate entry
129	Ursocholic acid	Ursocholic Acid	C17644	HMDB0000917	5871	803879	2955-27-3	Bile acid	408.28757	C24H40O5	[M+H-2H2O]+	373.2757	3.7505789956046747	7.843	1908.7186410325724	16683.15602611713	145.102(100),81.07(97),105.07(94),107.085(90),119.086(80),95.085(75),133.101(73),93.07(71),91.055(62),67.054(59)	355.266 (100), 213.164 (14), 159.118 (12), 145.102 (12), 147.117 (11), 337.255 (11), 95.086 (10), 199.151 (10), 107.086 (10), 119.085 (9), 245.154 (9), 93.071 (8)	355.266 (100), 373.275 (43), 337.255 (6), 245.155 (3), 107.086 (2), 159.118 (2), 213.165 (2), 227.18 (2), 241.197 (2), 247.17 (2), 259.171 (2), 319.242 (2)	[M-H]-	407.2809	2.9463694466963526	407.76526360662916	2691.740986104659	407.279(100),57.034(79),69.034(68),43.019(64),205.159(57),343.266(53),327.266(46),192.112(43),361.276(36),179.145(34)	407.281 (100), 408.285 (18), 345.279 (8), 343.264 (7), 353.252 (5), 283.24 (4), 325.253 (4), 327.273 (3), 269.191 (2), 71.05 (2), 307.233 (2), 315.274 (2)	407.28 (100), 408.285 (10), 343.263 (3), 327.268 (2), 371.256 (2), 170.728 (1), 325.251 (1), 341.25 (1), 345.276 (1)
127	Ursodeoxycholic acid	Ursodeoxycholic acid	C07880	HMDB0000946	5893	9907	128-13-2	Bile acid	392.29266	C24H40O4	[M+H-2H2O]+	357.2789	-1.3994669150296213	8.745	662.3365799593668	3269.1715035529137	93.069(100),81.069(96),95.085(89),107.085(75),105.069(74),121.1(60),119.086(55),79.054(53),67.053(52),55.053(41)	357.28 (100), 135.117 (47), 81.07 (46), 161.132 (42), 95.085 (42), 215.179 (37), 109.1 (33), 149.132 (30), 121.101 (29), 175.147 (28), 107.084 (28), 133.101 (27)	357.28 (100), 339.269 (9), 161.132 (6), 275.2 (5), 147.116 (4), 175.147 (4), 181.121 (4), 201.164 (4), 215.179 (4), 247.171 (4), 81.069 (3), 95.085 (3)	[M+FA-H]-	437.2916	2.9728446647837132	151.8167557741305	1586.9877947669663	391.285(100),44.998(67),392.286(5),391.238(4),372.882(4),427.277(3),1528.559(2),49.976(2),881.931(2),337.216(2)	391.285 (100), 44.998 (17), 392.29 (12), 391.58 (1), 393.113 (1), 45.996 (1)	391.285 (100), 44.998 (18), 392.288 (11), 94.925 (2), 437.289 (2), 45.533 (1)
98	2-Methylbutyroylcarnitine *	2-Methylbutyryl-L-carnitine	CSID4932320	HMDB0000378	5367	73026	31023-25-3	Acylcarnitine	245.32	C12H23NO4	[M+H]+	246.1703	-0.8124456931101733	2.917	6672.547237566985	1319.0550936717564	85.028(100),57.07(18),57.033(12),60.08(7),41.038(5),84.08(3),58.065(2),29.038(2),43.018(1),59.073(1)	85.028 (100), 57.07 (5), 60.08 (5), 144.101 (2), 187.097 (2), 246.169 (2), 57.033 (1)	85.028 (100), 246.17 (86), 187.097 (26), 60.08 (12), 85.066 (5), 57.07 (4), 144.101 (2), 57.033 (1)	[M-H]-	244.1544	-2.047884453395788
137	3-hydroxydodecanoyl carnitine	[(3R)-3-Hydroxydodecanoyl]-L-carnitine	NA	HMDB0061638	NA	73056	1469900-99-9	Acylcarnitine	359.267173299	C19H37NO5	[M+H]+	360.2748	-0.5551318048050984	7.497	24437.821037042853	278.9410158197398	85.028(100),60.081(8),55.054(7),57.034(5),83.086(3),69.07(3),144.102(2),43.018(2),84.081(1),57.069(1)	85.028 (100), 360.274 (35), 60.081 (12), 145.05 (9), 144.102 (4), 103.039 (4), 283.191 (3), 163.148 (3), 83.085 (2), 181.158 (2), 57.07 (1), 301.2 (1)	360.274 (100), 85.028 (15), 145.05 (3), 60.081 (2), 283.19 (2), 144.102 (1), 163.148 (1), 181.16 (1), 301.2 (1), 361.279 (1)	[M-H]-	358.2593	0	88.81774	13.46776	99.438(100), 659.315(71), 274.318(63), 484.74(56), 1043.019(48), 888.096(44), 165.957(40), 121.914(40), 688.976(35), 221.565(35)	59.014 (100), 431.327 (66), 41.002 (59), 303.542 (54), 649.849 (43), 566.9 (40), 20.871 (33), 75.001 (31), 838.368 (31), 243.416 (27), 110.022 (27), 42.586 (26)	747.317 (100), 1035.798 (82), 1383.551 (80), 1051.264 (78), 514.054 (75), 215.163 (71), 128.845 (65), 1440.511 (65), 243.069 (64), 59.013 (54), 562.924 (47), 67.168 (45)
141	3-Hydroxyhexadecanoylcarnitine	[(3R)-3-Hydroxyhexadecanoyl]-L-carnitine	NA	HMDB0061642	NA	73070	1469901-03-8	Acylcarnitine	415.329773555	C23H45NO5	[M+H]+	416.3376	0	8.891	5590.090012063131	211.6739414233744	85.028(100),60.081(9),69.07(4),144.102(4),57.033(4),55.054(3),83.085(2),57.07(1),103.039(1),43.018(1)	85.028 (100), 416.337 (87), 60.081 (13), 145.05 (12), 144.102 (4), 339.253 (4), 103.039 (3), 237.221 (2), 57.07 (2), 83.086 (2), 219.211 (2), 69.07 (1)	416.337 (100), 85.028 (9), 416.421 (7), 60.081 (2), 417.34 (2), 145.05 (1), 339.253 (1)	[M-H]-	414.3235	3.8617167503080827	102.7695	0	59.013(100), 55.991(55), 244.343(52), 187.111(44), 558.913(37), 403.597(34), 808.84(31), 1368.678(31), 192.399(29), 899.475(28)	59.014 (100), 243.21 (24), 328.376 (24), 500.116 (21), 785.26 (21), 57.032 (20), 1004.481 (20), 36.79 (20), 1299.352 (20), 1149.801 (19), 271.207 (19), 1247.249 (18)	59.013 (100), 271.227 (31), 295.766 (27), 42.006 (21), 102.027 (20), 166.106 (20), 44.434 (18), 684.326 (18), 278.167 (14), 869.41 (14), 55.019 (13), 106.773 (13)
97	Acetyl-DL-carnitine	Acetyl-DL-carnitine hydrochloride	C02571	HMDB0000201	320073	57589	3040-38-8	Acylcarnitine	203.115758031	C9H17NO4	[M+H]+	204.123	-2.93940418286973	1.119	101.07116916631982	213.41485675645785	85.027(100),60.081(62),29.038(35),189.032(35),338.81(12),58.063(12),43.016(12),60.539(9),891.879(8),1174.87(7)	85.028 (100), 41.038 (8), 60.079 (5), 52.043 (4), 204.122 (4), 58.063 (3), 85.389 (3), 245.145 (2), 709.97 (2), 922.278 (2), 196.398 (2), 399.071 (2)	85.028 (100), 204.122 (98), 145.051 (30), 60.08 (11), 144.101 (10), 143.081 (6), 44.049 (5), 85.273 (5), 203.891 (4), 204.83 (4), 85.845 (3), 186.546 (3)	Not detected
122	Adipoyl-L-carnitine	Adipoyl-L-carnitine	NA	HMDB0061677	NA	68568	102636-83-9	Acylcarnitine	289.152537473	C13H23NO6	[M+H]+	290.1599	-1.7231878008924617	1.94	3858.8922220362147	1362.3281363946926	85.028(100),55.054(33),83.049(25),111.044(17),60.081(13),57.033(12),101.06(11),84.082(7),59.049(5),43.017(2)	85.029 (100), 111.044 (50), 129.055 (20), 101.06 (18), 60.081 (13), 213.075 (12), 290.159 (10), 144.102 (8), 83.048 (6), 55.054 (6), 57.033 (2), 85.068 (2)	290.161 (100), 85.029 (26), 213.075 (20), 111.044 (17), 129.055 (15), 60.08 (9), 231.085 (4), 144.101 (3), 83.05 (2), 101.059 (2), 55.054 (1), 57.034 (1)	[M-H]-	288.1455	2.7763751300178456	82.75755945083512	360.7650967080979	83.05(100), 81.034(65), 234.763(30), 781.118(13), 1091.612(12), 828.874(12), 754.064(11), 590.665(10), 165.979(7)	83.051 (100), 101.067 (20), 145.049 (14), 496.048 (13), 467.476 (10), 146.055 (6), 981.285 (6), 250.107 (5), 427.679 (5), 734.777 (5), 1540.47 (5), 101.561 (4)	101.062 (100), 145.05 (100), 83.051 (77), 53.039 (19), 1445.71 (19), 436.446 (11), 999.444 (9), 1450.267 (8), 148.602 (7), 1058.909 (6), 1376.725 (6), 99.698 (5)
131	Arachidonyl-L-carnitine	Arachidonyl-L-carnitine	CSID 35031871	HMDB0006455	53477832	30172	36816-11-2	Acylcarnitine	504.405284221	C31H54NO4	Not detected									Not detected
121	Butanoylcarnitine	Butyryl-L-carnitine	C02862	HMDB0002013	6436	21949	25576-40-3	Acylcarnitine	231.14705816	C11H21NO4	[M+H]+	232.1547	-0.8614945120931832	2.147	2790.899866558154	2852.8907853837554	85.029(100),43.054(18),57.034(15),60.081(8),41.039(6),84.081(5),58.066(3),29.038(2),71.049(2),59.073(1)	85.029 (100), 60.081 (7), 144.103 (3), 71.05 (2), 43.055 (2), 57.034 (1), 173.081 (1), 58.065 (0), 44.051 (0), 42.07 (0), 29.038 (0), 41.039 (0)	85.029 (100), 232.157 (75), 173.083 (20), 60.081 (14), 144.104 (3), 71.05 (2), 57.034 (1), 41.04 (0), 43.054 (0), 59.073 (0), 60.114 (0), 86.031 (0)	Not detected
123	Decadienoylcarnitine	Ethyl 2-trans-4-cis-decadienoate	NA	HMDB0013325	NA	73047	3025-30-7	Acylcarnitine	311.209658421	C17H29NO4	Not detected									Not detected
124	Decanoyl-L-carnitine *	Decanoyl-L-carnitine	CSID 8420677	HMDB0000651	NA	68830	1492-27-9	Acylcarnitine	315.240958549	C17H33NO4	[M+H]+	316.249	0.6324130669397826	7.161	8428.673891698334	383.347878813124	85.028(100),57.034(7),60.081(7),43.054(6),57.07(3),84.081(2),71.085(2),41.038(1),58.065(1),144.101(1)	85.028 (100), 60.081 (9), 257.175 (3), 144.102 (3), 155.143 (3), 71.086 (2), 57.033 (1), 57.07 (1), 81.069 (1), 95.085 (1)	316.248 (100), 85.028 (46), 257.175 (12), 60.081 (7), 155.143 (4), 144.102 (1), 317.252 (1)	[M-H]-	314.2327	-1.2729419947587735
126	Dodecanoylcarnitine *	Lauroyl-L-carnitine	CSID 147288	HMDB0002250	34490	77086	25518-54-1	Acylcarnitine	343.272258677	C19H37NO4	[M+H]+	344.2817	4.6473570915801545	8.083	6488.697796390927	396.8880517925563	85.028(100),60.081(7),57.034(6),57.07(5),43.054(3),84.081(1),71.086(1),144.102(1),59.073(1),58.065(1)	85.028 (100), 344.279 (13), 60.081 (10), 285.206 (4), 183.175 (3), 144.102 (3), 57.07 (2), 201.183 (1), 57.034 (1), 71.085 (1), 83.085 (1), 95.086 (1)	344.279 (100), 85.028 (31), 285.206 (9), 344.357 (6), 60.081 (5), 183.175 (2), 144.102 (1), 345.283 (1)	[M-H]-	342.2628	-4.674770381111447
125	Dodecenoylcarnitine *	trans-2-Dodecenoyl-L-carnitine	NA	HMDB0013326	NA	89717	1631992-06-7	Acylcarnitine	341.256608613	C19H35NO4	[M+H]+	342.2653	2.6295391323673627	7.899	9266.297639879072	133.8196389575887	85.028(100),73.028(6),57.034(6),55.018(5),55.054(4),60.081(4),69.07(2),84.081(2),83.086(2),144.102(1)	85.028 (100), 283.191 (9), 181.159 (9), 342.264 (9), 199.17 (7), 60.081 (5), 73.028 (4), 83.085 (3), 144.102 (2), 97.101 (2), 121.101 (1), 71.085 (1)	342.264 (100), 85.028 (32), 283.19 (21), 181.159 (7), 199.17 (4), 60.081 (3), 73.028 (1), 83.085 (1), 97.101 (1), 144.102 (1), 343.268 (1)	[M-H]-	340.2491	0.8817069611103667
136	Glutarylcarnitine	Glutaryl-L-carnitine lithium salt	NA	HMDB0013130	NA	82952	102636-82-8	Acylcarnitine	275.1368874	C12H21NO6	[M+H]+	276.1457	3.6212767389691503	1.241	647.7829465342934	334.5524636880725	85.029(100),87.045(39),57.034(20),45.033(20),43.017(19),60.081(14),55.019(6),41.039(6),58.065(6),84.081(4)	85.029 (100), 87.045 (20), 199.063 (12), 115.039 (12), 60.082 (10), 276.147 (7), 103.039 (6), 144.105 (4), 41.038 (3), 45.033 (3), 57.036 (3), 129.076 (3)	276.147 (100), 85.029 (31), 199.062 (25), 60.081 (22), 217.072 (6), 87.046 (5), 115.041 (5), 103.04 (4), 144.102 (3), 85.415 (1), 217.858 (1), 276.323 (1)	[M-H]-	274.1298	2.5535348582854396			1327.597 (100), 595.956 (93), 91.709 (92), 69.034 (82), 803.013 (78), 625.464 (76), 380.11 (65), 1032.861 (63), 837.452 (56), 582.832 (51), 720.825 (50), 792.062 (50)	131.035 (100), 87.044 (50), 41.004 (49), 21.959 (42), 117.74 (32), 103.004 (32), 907.052 (31), 554.656 (25), 382.618 (25), 128.089 (24), 363.463 (21), 484.112 (21)	41.004 (100), 87.045 (59), 131.034 (25), 1043.386 (21), 1226.637 (21), 49.168 (18), 652.872 (16), 1021.856 (16), 1252.893 (16), 310.581 (14), 481.113 (13), 484.8 (13)
139	Hexadecanoylcarnitine *	Palmitoyl-L-carnitine	C02990	HMDB0000222	5231	17490	2364-67-2	Acylcarnitine	399.334858933	C23H45NO4	[M+H]+	400.3441	3.496991712995084	9.236	2121.679222817089	1239.4088420753812	85.029(100),60.081(9),57.07(5),57.034(4),144.102(2),43.054(2),71.086(2),95.085(1),84.08(1),67.054(1)	85.028 (100), 60.081 (11), 341.269 (8), 239.237 (3), 144.102 (3), 57.07 (2), 71.086 (1), 57.033 (1), 81.07 (1), 83.086 (1), 95.086 (1), 109.101 (1)	400.342 (100), 85.028 (16), 341.269 (4), 60.081 (3), 401.345 (1), 239.237 (1)	[M-H]-	398.3272	0.5020997813020032
100	Hexanoylcarnitine *	Hexanoyl-L-carnitine	CSID 3246938	HMDB0000756	3548	84834	22671-29-0	Acylcarnitine	259.178358293	C13H25NO4	[M+H]+	260.1865	1.1530190845350572	4.081	3399.170714882101	1120.9553826751494	85.029(100),43.054(15),57.034(11),60.081(8),84.082(5),71.086(3),41.038(2),58.066(2),59.073(1),29.038(1)	85.029 (100), 60.081 (8), 71.086 (3), 201.114 (2), 43.054 (2), 57.034 (2), 99.081 (2), 144.103 (2), 260.187 (2), 58.065 (1)	85.029 (100), 260.187 (95), 201.114 (23), 60.081 (13), 99.081 (5), 144.102 (3), 71.086 (2), 43.054 (1)	[M-H]-	258.1714	3.486056162694455
109	Hydroxybutyrylcarnitine	3-Hydroxybutyrylcarnitine Chloride	NA	HMDB0062735	NA	84842	875668-57-8	Acylcarnitine	247.141972787	C11H21NO5	[M+H]+	248.1493	-2	1.109			85.029(100), 60.079(12), 44.049(8), 85.001(6), 58.063(5), 84.081(4), 45.034(3), 710.475(3), 39.0238(2), 57.033(2)	85.023 (100), 103.039 (25), 60.081 (12), 248.129 (5), 43.018 (4), 104.039 (4), 85.232 (3), 145.046 (3)	248.15 (100), 85.028 (98), 103.038 (22), 189.077 (19), 145.05 (13), 60.081 (10), 87.044 (8), 144.105 (8), 85.204 (3)	Not detected
134	Isobutyryl-L-carnitine *	Isobutyryl-L-carnitine	CSID 147286	HMDB0000736	5704	84838	25518-49-4	Acylcarnitine	231.14705816	C11H21NO4	[M+H]+	232.1551	0.861493027750152	2.054	2790.899866558154		85.028(100),43.054(21),57.033(16),60.08(6),84.081(4),41.038(4),58.065(2),29.038(2),43.017(1),59.074(1)	85.028 (100), 60.081 (6), 43.054 (3), 144.102 (3), 173.081 (2), 57.034 (1), 71.05 (1), 84.081 (1), 232.155 (1)	85.028 (100), 232.154 (76), 173.081 (22), 60.081 (12), 43.053 (2), 71.049 (2), 144.103 (2)	[M-H]-	230.1388	-1.7380815402915843
135	Isovaleryl-L-carnitine *	Isovaleryl-L-carnitine	CSID 4932271	HMDB0000688	5657	73025	31023-24-2	Acylcarnitine	245.162708229	C12H23NO4	[M+H]+	246.1701	-1.6248927063574279	2.982	3064.442387636965	923.9746095228966	85.028(100),57.07(17),57.033(13),60.081(7),41.038(5),84.08(4),29.038(2),58.065(2),44.996(1),45.057(1)	85.028 (100), 60.081 (6), 57.07 (3), 144.102 (2), 57.034 (1)	85.028 (100), 246.17 (94), 187.096 (25), 60.081 (12), 85.066 (7), 144.102 (2), 57.07 (1), 187.154 (1)	[M-H]-	244.1553	1.6383015237157603
133	L-Cartinine	L-Carnitine hydrochloride	C00318	HMDB0000062	52	16347	541-15-1	Acylcarnitine	161.105193351	C7H15NO3	Not detected									Not detected
142	Linoleyl carnitine	cis,cis-9,12-Octadecadienoyl-L-carnitine	CSID 4952667	HMDB0006469	58418	84098	36816-10-1	Acylcarnitine	423.334858933	C25H45NO4	[M+H]+	424.3435	1.8852651213617204	9.134	171.00541420384886	810.7601773472293	85.028(100),55.053(15),60.079(15),69.069(12),67.053(7),81.069(6),95.085(6),57.032(5),144.102(5),83.084(3)	85.028 (100), 424.344 (92), 60.079 (22), 69.069 (16), 144.101 (7), 55.054 (6), 149.13 (6), 83.086 (6), 95.084 (4), 147.116 (4), 81.069 (3), 57.069 (3)	424.344 (100), 85.027 (12), 60.08 (3), 424.424 (2), 425.346 (2), 57.068 (1), 67.057 (1), 83.084 (1), 111.04 (1), 125.131 (1), 144.101 (1), 147.115 (1)	Not detected
99	Malonyl-carnitine	Malonyl-L-carnitine Trifluoroacetate	CSID 17216162	HMDB0002095	6484	86047	853728-01-5	Acylcarnitine	247.105587281	C10H17NO6	Not detected									Not detected
151	Methylglutaryl-L-carnitine	3-Methylglutarylcarnitine	CSID 113619	HMDB0000552	5536	70857	102673-95-0	Acylcarnitine	289.152537473	C13H23NO6	[M+H]+	290.1615	3.8	2.036			85.028(100), 59.049(35), 55.05(22), 60.08(14), 58.065(11), 101.06(10), 83.048(8), 69.032(6), 43.019(5), 129.053(4)	85.028 (100), 129.055 (36), 101.059 (32), 60.08 (23), 213.078 (21), 103.039 (16), 144.102 (10), 57.032 (8), 59.05 (4), 83.048 (3), 55.055 (2), 127.558 (1)	290.16 (100), 213.075 (20), 85.028 (19), 129.055 (17), 60.081 (6), 103.038 (5), 144.102 (4), 101.06 (3), 231.087 (3), 55.052 (2), 57.033 (2), 85.414 (1)	[M-H]-	288.1458	3.8175118291090637	82.75755945083512	360.7650967080979	1341.342(100), 583.906(99), 1239.894(95), 154.685(88), 101.061(69), 83.047(62), 716.367(55), 1538.387(54), 1030.142(54), 200.713(50)	145.049 (100), 41.003 (92), 101.061 (71), 83.051 (59), 592.161 (43), 445.984 (33), 26.565 (30), 192.03 (28), 283.723 (27), 998.576 (26), 34.598 (23)	101.061 (100), 145.051 (50), 681.535 (41), 119.982 (28), 472.11 (22), 127.04 (22), 83.05 (20), 59.013 (19), 376.679 (19), 1208.782 (16), 672.906 (15), 45.554 (15)
153	Myristoyl-L-carnitine *	Myristoyl-L-carnitine	NA	HMDB0005066	58293	84634	25597-07-3	Acylcarnitine	371.303558805	C21H41NO4	[M+H]+	372.3128	3.7602789911859915	8.733	2544.407885947067	447.4288306412502	85.029(100),60.081(8),57.034(5),57.07(4),43.054(2),71.085(2),144.102(2),95.086(1),84.081(1),58.065(1)	85.029 (100), 372.311 (24), 60.081 (11), 313.238 (5), 144.102 (3), 211.206 (3), 57.07 (2), 57.034 (1), 71.086 (1), 81.07 (1), 95.086 (1), 109.101 (1)	372.311 (100), 85.028 (20), 313.238 (6), 60.081 (3), 211.205 (2), 144.102 (1), 373.315 (1)	[M-H]-	370.295	-1.8903846932710833
155	Octadecanoylcarnitine *	Stearoyl-L-carnitine	NA	HMDB0000848	5811	84644	25597-09-5	Acylcarnitine	427.366159062	C25H49NO4	[M+H]+	428.3748	1.8675234863715464	9.631	2154.097139439725	817.9973056946787	85.029(100),60.081(8),57.07(4),57.033(3),144.102(2),71.086(2),43.054(1),95.086(1),81.07(1),69.07(1)	85.028 (100), 428.373 (69), 60.081 (14), 369.3 (9), 267.269 (2), 57.07 (2), 71.085 (2), 144.102 (2), 81.07 (1), 83.085 (1), 95.086 (1), 97.101 (1)	428.373 (100), 85.028 (11), 369.3 (3), 60.08 (2), 429.377 (1)	[M-H]-	426.3601	4.221783417357559
150	Octanoyl-L-carnitine *	Octanoyl-L-carnitine	C02838	HMDB0000791	NA	18102	25243-95-2	Acylcarnitine	287.209658421	C15H29NO4	[M+H]+	288.2185	3.4695899119355507	5.889	5252.3067761644825	240.3590632301958	85.028(100),57.07(14),57.034(10),60.081(7),41.038(3),84.081(3),58.065(1),29.038(1),43.054(1),144.101(1)	85.028 (100), 60.081 (9), 57.07 (4), 288.216 (4), 144.102 (3), 127.111 (3), 229.144 (2), 57.033 (1), 145.122 (1)	288.217 (100), 85.028 (69), 229.144 (16), 60.081 (9), 127.112 (5), 57.07 (2), 144.102 (2), 57.033 (1)	[M-H]-	286.203	4.192828167360204
149	Octenoyl-L-carnitine	trans-2-Octenoyl-L-carnitine	CSID 53481667	HMDB0013324	NA	71012	152064-94-3	Acylcarnitine	285.194008357	C15H27NO4	[M+H]+	286.2028	3.4940259146073918	5.571	30141.868252602482	267.57242077186334	85.029(100),55.018(16),57.034(10),55.054(7),73.029(6),60.081(5),84.082(2),58.066(1),29.039(1),41.039(1)	85.029 (100), 125.097 (10), 60.081 (4), 55.018 (3), 73.029 (3), 55.054 (2), 57.034 (2), 97.102 (1)	286.203 (100), 85.029 (80), 227.13 (37), 125.097 (17), 143.108 (7), 60.081 (6), 144.103 (2), 55.018 (1), 55.054 (1), 73.029 (1), 86.033 (1), 97.103 (1)	Not detected
154	Oleoylcarnitine *	Oleoyl-L-carnitine	CSID 21403150	HMDB0005065	NA	84651	38677-66-6	Acylcarnitine	425.350508997	C25H47NO4	[M+H]+	426.3597	3.2836124051818967	9.366	2006.1232990102544	1899.1731248439341	85.028(100),60.081(10),57.034(4),69.07(3),55.054(3),144.102(3),57.07(2),83.085(2),43.054(1),81.07(1)	85.028 (100), 426.357 (73), 60.081 (14), 367.284 (5), 144.102 (4), 57.07 (2), 265.253 (2), 427.362 (1), 57.033 (1), 69.07 (1), 71.085 (1), 81.07 (1)	426.358 (100), 85.028 (10), 60.081 (2), 367.283 (2), 427.361 (1)	[M-H]-	424.3445	4.241836526696847
145	Propanoylcarnitine	Propionyl-L-carnitine	C03017	HMDB0062514	NA	53210	20064-19-1	Acylcarnitine	217.1314081	C10H19NO4	duplicate entry
138	Propionyl-L-carnitine	Propionyl-L-carnitine	C03017	HMDB0000824	5787	28867	17298-37-2	Acylcarnitine	217.1314081	C10H19NO4	[M+H]+	218.1386	-2.75054483705083	1.27	1349.7832201072915	1049.250694897194	85.028(100),57.033(33),60.081(8),84.08(5),58.065(5),29.038(4),44.05(3),45.056(2),41.037(2),85.068(1)	85.028 (100), 60.08 (8), 57.033 (5), 58.064 (1), 84.081 (1)	85.029 (100), 218.139 (70), 159.065 (23), 60.081 (14), 144.104 (3), 85.068 (2), 57.034 (1), 141.052 (1), 218.2 (1), 44.996 (0), 58.064 (0), 84.079 (0)	Not detected
148	Succinylcarnitine	O-Succinyl-L-carnitine lithium salt	CSID 28639166	HMDB0061717	NA	73034	256928-74-2	Acylcarnitine	261.121237336	C11H19NO6	[M+H]+	262.1302	4.196387901920857	1.098	161.70055274461214	183.1417385470473	85.027(100),101.023(46),57.033(36),60.081(33),55.019(33),58.065(27),301.084(13),29.002(10),37.435(6),1074.239(6)	85.028 (100), 101.024 (30), 103.039 (28), 60.081 (19), 57.033 (15), 144.106 (14), 262.124 (9), 144.919 (8), 85.469 (4), 1297.957 (4), 82.392 (3), 145.313 (3)	262.13 (100), 85.028 (76), 103.037 (16), 144.1 (14), 203.056 (9), 60.079 (5), 85.254 (4), 381.866 (4), 101.835 (3), 262.705 (3), 617.708 (3), 223.133 (2)	Not detected
152	Tetradecenoyl-L-carnitine *	trans-2-Tetradecenoyl-L-carnitine	NA	HMDB0013329	NA	89716	1256380-19-4	Acylcarnitine	369.287908741	C21H39NO4	[M+H]+	370.2978	-1.3502740515895872	8.605	7360.538724461919	17.27501314175991	370.295(100),85.028(55),311.222(37),209.189(13),227.2(12),60.081(6),371.296(5),144.103(3),73.027(2),312.227(2)	85.028 (100), 370.295 (17), 311.221 (12), 209.19 (11), 227.201 (9), 60.08 (7), 73.028 (4), 97.101 (2), 69.069 (2), 83.086 (2), 144.102 (2), 81.07 (1)	370.295 (100), 85.028 (20), 311.222 (14), 209.19 (5), 227.2 (3), 60.081 (2), 73.028 (1), 144.102 (1), 371.301 (1)	[M-H]-	368.2806	1.357660436059289
146	Tiglylcarnitine *	Tigloyl-L-carnitine	CSID 34999729	HMDB0002366	NA	85520	64681-36-3	Acylcarnitine	243.14705816	C12H21NO4	[M+H]+	244.1554	2.0478760657686728	2.711	58588.53559672739	1791.624827940226	85.029(100),55.054(27),57.034(14),60.08(5),84.081(3),83.049(3),29.038(2),58.065(1),41.038(1),45.033(1)	85.028 (100), 83.049 (7), 55.054 (3), 60.081 (3), 101.059 (3), 57.033 (2), 144.101 (2), 185.081 (2)	85.028 (100), 244.155 (56), 185.081 (41), 83.049 (16), 60.08 (7), 101.06 (4), 144.102 (2), 55.054 (1), 57.033 (1)	[M-H]-	242.1398	2.477907390771438
147	Valeryl-L-carnitine*	Valeryl-L-carnitine	NA	HMDB0013128	NA	85095	40225-14-7	Acylcarnitine	245.162708229	C12H23NO4	[M+H]+	246.1714	3.6559892822702196	3.047	3064.442387636965	923.974609522897	85.028(100),57.07(16),57.034(14),60.081(7),41.039(6),84.081(3),58.065(2),29.038(2),43.018(1),45.057(1)	85.028 (100), 60.081 (7), 57.07 (3), 57.034 (2), 144.102 (2), 187.097 (1), 246.171 (1)	85.028 (100), 246.17 (81), 187.097 (22), 60.081 (13), 85.066 (7), 144.102 (2), 57.033 (1), 57.07 (1), 187.154 (1)	[M-H]-	244.1549


	* detected as trace in the negative ionisation mode
	# detected as trace in the positive ionisation mode