ACCESSION: MSBNK-BGC_Munich-RP007303
RECORD_TITLE: Glycolithocholic 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 73

CH$NAME: Glycolithocholic acid
CH$NAME: AC1N3NBH
CH$NAME: 2-[4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoylamino]acetic acid
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂₆H₄₃NO₄
CH$EXACT_MASS: 433.3192
CH$SMILES: CC(CCC(=O)NCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
CH$IUPAC: InChI=1S/C26H43NO4/c1-16(4-9-23(29)27-15-24(30)31)20-7-8-21-19-6-5-17-14-18(28)10-12-25(17,2)22(19)11-13-26(20,21)3/h16-22,28H,4-15H2,1-3H3,(H,27,29)(H,30,31)
CH$LINK: CAS 474-74-8
CH$LINK: PUBCHEM CID:4067466
CH$LINK: INCHIKEY XBSQTYHEGZTYJE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3282711
CH$LINK: COMPTOX DTXSID40398978

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$CHROMATOGRAPHY: RETENTION_TIME 5.455 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B ACN with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 88.075
MS$FOCUSED_ION: PRECURSOR_M/Z 434.3265
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$SPLASH: splash10-004i-9432000000-b87083e4bae22703c9db
PK$NUM_PEAK: 267
PK$PEAK: m/z int. rel.int.
  57.0694 272 4
  60.0082 124 1
  64.2188 98 1
  65.0104 70 1
  67.0539 8374 126
  69.0695 2412 36
  71.0485 230 3
  71.0855 176 2
  71.201 76 1
  76.0388 66200 999
  77.1053 96 1
  78.0425 208 3
  79.054 2380 35
  81.0694 18068 272
  82.0729 1072 16
  83.0496 364 5
  83.0853 3394 51
  85.0645 12474 188
  86.1544 72 1
  91.0537 1312 19
  92.0579 194 2
  93.0693 5158 77
  94.0729 290 4
  95.0853 10798 162
  96.0895 762 11
  97.0643 396 5
  97.1008 888 13
  99.0797 498 7
  101.0951 88 1
  105.0698 2840 42
  106.0727 118 1
  107.0852 6170 93
  108.0887 520 7
  109.0644 264 3
  109.1011 4414 66
  110.1043 698 10
  111.0806 596 8
  111.1172 178 2
  112.0765 126 1
  112.0838 124 1
  112.2058 88 1
  113.0561 80 1
  113.0958 224 3
  114.0542 148 2
  114.1833 90 1
  117.0704 290 4
  118.0768 78 1
  119.0846 1888 28
  120.089 162 2
  121.1013 2780 41
  123.1171 1026 15
  125.0951 268 4
  127.0849 92 1
  129.075 82 1
  129.9891 68 1
  130.05 90 1
  131.0846 568 8
  131.3308 76 1
  132.1375 80 1
  132.2073 110 1
  133.1015 1228 18
  134.1775 86 1
  134.305 136 2
  135.0815 184 2
  135.1162 1826 27
  136.1216 490 7
  137.0546 118 1
  137.0812 76 1
  137.0959 108 1
  137.1325 176 2
  138.2347 80 1
  139.1096 92 1
  142.071 92 1
  143.0851 234 3
  145.1013 1160 17
  146.1035 216 3
  147.1165 2536 38
  148.1192 202 3
  148.2635 68 1
  149.0943 314 4
  149.1321 1806 27
  150.1371 188 2
  151.1127 474 7
  151.2414 78 1
  152.025 70 1
  152.1074 136 2
  152.2953 78 1
  155.0567 100 1
  155.0856 128 1
  157.0747 86 1
  157.1005 776 11
  158.0805 844 12
  158.1043 168 2
  159.116 3464 52
  160.121 482 7
  161.1317 4002 60
  162.1349 362 5
  163.1112 804 12
  163.1478 1672 25
  164.1173 226 3
  164.1517 252 3
  165.1282 444 6
  166.2275 86 1
  169.1546 68 1
  171.1167 890 13
  172.1191 110 1
  173.1322 2612 39
  173.9806 68 1
  174.1358 250 3
  175.1102 148 2
  175.1479 2268 34
  176.0416 96 1
  176.1169 78 1
  176.1512 162 2
  176.1633 102 1
  177.1267 2272 34
  177.1635 828 12
  178.1318 174 2
  179.1422 358 5
  180.0806 98 1
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  181.0247 72 1
  182.0905 78 1
  182.2464 96 1
  183.0233 72 1
  185.0681 92 1
  185.0992 108 1
  185.1322 1518 22
  186.1106 76 1
  186.1345 112 1
  187.1476 3032 45
  188.1507 658 9
  189.1262 144 2
  189.1632 2592 39
  190.167 378 5
  191.1423 916 13
  191.181 252 3
  193.1582 68 1
  197.0484 68 1
  197.1324 214 3
  198.0876 82 1
  198.1109 120 1
  199.1477 2020 30
  199.2182 126 1
  200.136 116 1
  200.1512 402 6
  201.1633 3426 51
  202.1673 876 13
  203.1431 212 3
  203.1786 2008 30
  204.1846 228 3
  205.1577 572 8
  205.1942 108 1
  206.1632 138 2
  207.9963 102 1
  210.1116 78 1
  211.1446 78 1
  211.1555 68 1
  212.1279 128 1
  213.1635 6310 95
  214.166 1160 17
  214.2955 70 1
  215.179 4530 68
  216.1816 488 7
  216.206 108 1
  217.1585 274 4
  217.1944 1764 26
  218.1629 118 1
  218.1979 360 5
  219.1732 650 9
  219.2106 70 1
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  221.1891 138 2
  221.2355 92 1
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  224.126 70 1
  225.1641 196 2
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  227.1786 4576 69
  228.1819 882 13
  229.1942 2810 42
  230.1974 568 8
  231.1732 982 14
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  232.1773 244 3
  233.082 86 1
  233.1913 288 4
  233.2669 72 1
  236.1272 144 2
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  239.1798 502 7
  239.2311 72 1
  240.1607 102 1
  240.1834 74 1
  241.1953 4902 73
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  243.2109 1246 18
  244.1808 88 1
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  245.2255 142 2
  246.1929 232 3
  247.2045 466 7
  248.215 70 1
  250.1384 156 2
  252.1575 238 3
  253.1939 1234 18
  254.1763 148 2
  254.1996 164 2
  254.2307 86 1
  255.2101 1326 20
  256.2153 330 4
  257.1884 106 1
  257.2266 588 8
  259.2054 648 9
  259.2261 84 1
  261.2095 104 1
  266.1726 82 1
  267.1033 108 1
  267.2102 1598 24
  268.2144 262 3
  269.2267 436 6
  270.231 80 1
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  282.2276 128 1
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  416.3159 812 12
  417.32 222 3
//