MassBank Record: MSBNK-BGC_Munich-RP005403
ACCESSION: MSBNK-BGC_Munich-RP005403
RECORD_TITLE: Glycodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.21
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 54
CH$NAME: Glycodeoxycholic acid
CH$NAME: 2-[[(4R)-4-[(3R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C26H43NO5
CH$EXACT_MASS: 449.3141
CH$SMILES: C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CCC4[C@@]3(CC[C@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C26H43NO5/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15-,16?,17-,18+,19-,20+,21+,22+,25+,26-/m1/s1
CH$LINK: CAS
360-65-6
CH$LINK: PUBCHEM
CID:18602029
CH$LINK: INCHIKEY
WVULKSPCQVQLCU-XMPMLJJQSA-N
CH$LINK: CHEMSPIDER
18525200
AC$INSTRUMENT: maXis plus UHR-ToF-MS, Bruker Daltonics
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$CHROMATOGRAPHY: COLUMN_NAME BEH C18 1.7um, 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1.12 min, 0.5/99.5 at 6.41 min, 0.5/99.5 at 10.01 min
AC$CHROMATOGRAPHY: FLOW_RATE 400 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.819 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 450.3211
MS$FOCUSED_ION: PRECURSOR_M/Z 450.3214
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.4.0
PK$SPLASH: splash10-004i-9884000000-0504df5730a26599aa54
PK$NUM_PEAK: 559
PK$PEAK: m/z int. rel.int.
50.0025 96 1
56.013 180 3
57.032 108 1
59.0481 86 1
60.044 60 1
64.1118 72 1
66.0333 68 1
68.0489 104 1
68.1771 78 1
68.2136 76 1
69.0694 4010 68
70.0658 76 1
70.3103 78 1
70.3471 74 1
71.0477 384 6
75.1983 60 1
76.0386 58190 999
77.0225 68 1
77.1042 70 1
77.1777 66 1
79.0536 4146 71
80.2949 86 1
81.0693 17860 306
82.1342 94 1
83.0489 786 13
83.0849 5310 91
84.0083 76 1
84.0571 196 3
84.0649 60 1
85.0642 4296 73
86.0213 66 1
86.1094 64 1
88.0998 60 1
88.1913 114 1
89.0024 110 1
90.0544 78 1
91.0538 2048 35
92.0582 226 3
92.1306 96 1
93.0695 7856 134
94.1592 110 1
94.2144 70 1
95.085 12240 210
96.0438 60 1
96.1754 60 1
96.303 100 1
97.0077 68 1
97.0644 678 11
97.1006 790 13
98.032 76 1
99.0397 64 1
99.0802 386 6
100.2989 112 1
101.2141 80 1
102.0337 124 2
102.0754 64 1
103.0746 66 1
103.3243 72 1
104.0366 66 1
105.0694 5382 92
106.0742 496 8
107.0851 9308 159
108.0886 456 7
108.1877 80 1
108.208 96 1
108.2314 62 1
108.2896 132 2
109.0653 476 8
109.101 6314 108
110.0156 76 1
110.0608 72 1
110.104 492 8
110.2241 80 1
111.0396 66 1
111.0563 110 1
111.08 608 10
111.116 220 3
111.1619 60 1
112.0391 134 2
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113.0795 130 2
114.0462 72 1
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114.0907 108 1
116.1206 72 1
117.0178 82 1
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118.0506 62 1
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119.0853 3042 52
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121.9728 100 1
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125.2194 148 2
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129.0688 224 3
129.1371 128 2
130.0514 60 1
130.0788 76 1
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130.1476 72 1
130.2587 80 1
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131.9942 66 1
133.101 1926 33
134.102 194 3
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136.0836 140 2
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136.2848 64 1
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147.1166 2278 39
148.0366 90 1
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149.0955 1246 21
149.1323 2416 41
150.0988 110 1
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151.0738 64 1
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151.144 86 1
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152.0226 64 1
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153.031 64 1
153.0575 68 1
153.0986 100 1
153.1278 100 1
153.1477 78 1
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154.0123 76 1
154.0403 96 1
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155.0854 552 9
155.1145 72 1
156.0215 76 1
156.0649 604 10
156.0923 100 1
156.115 76 1
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157.1003 1340 23
157.1341 78 1
158.0804 2886 49
158.1026 198 3
159.0857 362 6
159.1164 5100 87
160.0226 60 1
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160.1327 122 2
160.2069 60 1
161.1322 4448 76
162.1354 534 9
162.3275 86 1
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163.1115 908 15
163.1473 1548 26
163.1816 84 1
164.0352 66 1
164.1518 170 2
165.0446 72 1
165.1271 94 1
166.0813 64 1
166.122 64 1
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166.216 68 1
167.0435 82 1
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168.1008 146 2
168.1224 100 1
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168.162 60 1
168.2546 66 1
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170.0004 114 1
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171.1633 108 1
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173.1322 2494 42
173.2701 130 2
174.0998 64 1
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174.1711 112 1
175.1109 1104 18
175.1479 2846 48
176.0863 62 1
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177.1267 2800 48
177.1638 516 8
178.1305 408 7
178.1673 146 2
178.2503 74 1
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183.9741 66 1
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184.1833 70 1
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186.1704 96 1
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187.9846 66 1
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189.9908 108 1
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197.1721 96 1
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202.1679 824 14
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203.1791 1820 31
204.053 64 1
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214.1663 898 15
215.1426 588 10
215.1793 10014 171
216.148 278 4
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229.1953 3578 61
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//
