ACCESSION: MSBNK-BGC_Munich-RP026703
RECORD_TITLE: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL; LC-ESI-QTOF; MS2; CE: 40; R=; [M+H]+
DATE: 2017.10.27
AUTHORS: BGC, Helmholtz Zentrum Muenchen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 267

CH$NAME: 5?-CHOLANIC ACID-3?_ 6?_7?-TRIOL
CH$NAME: Hyocholic acid
CH$NAME: (4R)-4-[(3R,5R,6R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.2876
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CAS 547-75-1
CH$LINK: CHEBI 81244
CH$LINK: KEGG C17649
CH$LINK: LIPIDMAPS LMST04010064
CH$LINK: PUBCHEM CID:92805
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N
CH$LINK: CHEMSPIDER 83777

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$CHROMATOGRAPHY: RETENTION_TIME 4.512 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 817.5828
MS$FOCUSED_ION: PRECURSOR_M/Z 409.2949
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$SPLASH: splash10-0a4i-4941000000-df8fb788896153980d5e
PK$NUM_PEAK: 481
PK$PEAK: m/z int. rel.int.
  53.133 90 8
  55.0052 44 4
  55.1692 44 4
  62.015 48 4
  62.0963 42 4
  63.0443 62 6
  69.034 124 12
  70.1722 40 3
  71.0854 118 11
  72.2444 52 5
  72.3024 50 4
  74.024 90 8
  74.0356 42 4
  74.0568 36 3
  75.023 38 3
  75.0798 48 4
  75.2677 52 5
  76.1122 46 4
  77.0383 270 26
  78.0422 90 8
  78.2556 74 7
  79.0536 3170 309
  80.1047 52 5
  81.0692 10244 999
  83.0484 1972 192
  83.0849 2334 227
  84.006 48 4
  85.0647 1272 124
  86.0152 40 3
  87.0912 50 4
  87.2686 48 4
  88.2024 94 9
  88.2967 50 4
  90.0523 46 4
  91.0536 1914 186
  92.058 186 18
  93.0692 5342 520
  94.037 40 3
  94.073 644 62
  95.0851 5928 578
  96.0532 92 8
  96.089 432 42
  97.0646 646 62
  97.1002 446 43
  99.0434 1478 144
  99.08 142 13
  100.26 124 12
  101.0592 1428 139
  101.0965 72 7
  101.2831 112 10
  102.0342 36 3
  105.0698 3234 315
  106.136 44 4
  107.0849 3296 321
  108.0887 270 26
  109.0652 420 40
  109.1009 3528 344
  110.104 508 49
  110.2446 64 6
  111.0802 142 13
  111.1232 68 6
  112.0149 44 4
  112.0852 114 11
  113.9967 54 5
  115.0543 56 5
  116.0576 66 6
  117.0698 360 35
  118.0496 42 4
  119.0856 2254 219
  119.9932 56 5
  120.0041 36 3
  120.0534 44 4
  120.3025 60 5
  121.0657 112 10
  121.1008 1702 165
  122.1054 84 8
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  127.0754 132 12
  127.1107 40 3
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  131.0363 102 9
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  131.0866 600 58
  131.2573 36 3
  131.9999 46 4
  132.1501 36 3
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  133.1012 1458 142
  134.0839 52 5
  134.0957 38 3
  134.1054 236 23
  135.1159 970 94
  136.1203 204 19
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  138.0893 76 7
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  146.1314 56 5
  147.116 2682 261
  148.1206 318 31
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  150.1372 84 8
  151.0591 120 11
  151.1122 220 21
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  153.0772 92 8
  154.1582 68 6
  155.058 72 7
  155.0858 180 17
  155.1063 76 7
  155.2001 50 4
  156.0178 84 8
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  157.1003 1244 121
  157.3099 74 7
  158.1048 190 18
  158.2098 40 3
  159.1162 9478 924
  160.0729 46 4
  160.1209 706 68
  161.1317 4746 462
  162.0396 40 3
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  163.1471 400 39
  164.01 44 4
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  170.1192 38 3
  171.015 92 8
  171.1171 1376 134
  171.9774 36 3
  172.1083 98 9
  172.1198 280 27
  172.2177 46 4
  173.1321 3078 300
  174.0829 36 3
  174.1354 486 47
  174.2557 62 6
  175.1114 722 70
  175.1478 1110 108
  176.1158 198 19
  177.1268 1322 128
  177.2637 96 9
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  178.1308 150 14
  179.0204 40 3
  179.107 110 10
  179.1282 66 6
  179.1431 144 14
  179.275 46 4
  180.182 42 4
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  182.0217 38 3
  182.0967 74 7
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  185.1325 2638 257
  186.1107 36 3
  186.1355 464 45
  187.1128 186 18
  187.1467 1214 118
  188.1516 154 15
  188.1784 66 6
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//