ACCESSION: MSBNK-Nihon_Univ-NU000426
RECORD_TITLE: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.02)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz

CH$NAME: 3a,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19-,20+,22-,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446951
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-AKDOOQIZSA-N
CH$LINK: LIPIDBANK BBA0077
CH$LINK: PUBCHEM CID:5283863
CH$LINK: COMPTOX DTXSID50926281

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0bt9-9620800020-6457ca861f2536576ab2
PK$NUM_PEAK: 211
PK$PEAK: m/z int. rel.int.
  59.22487 53.6976 536
  60.22606 1.1191 11
  61.22517 0.3357 3
  62.19167 7.5026 75
  63.24567 0.2429 2
  69.18066 36.2475 362
  70.18316 0.4322 4
  73.20576 3.4227 34
  74.20507 0.1044 1
  75.17977 47.2685 472
  76.1828 1.4078 14
  77.18139 0.3629 4
  79.08248 0.9862 10
  81.07587 0.9064 9
  85.17801 0.82 8
  87.18872 2.7013 27
  89.12033 0.0691 1
  89.16722 6.3514 63
  90.16991 0.1724 2
  91.17962 0.8757 9
  93.17148 0.2085 2
  97.0923 0.2044 2
  99.13326 1.2097 12
  101.18509 0.2743 3
  111.09559 0.3069 3
  113.0911 95.5448 954
  113.295 0.2092 2
  113.32446 0.1027 1
  113.3678 0.2644 3
  113.76398 1.0222 10
  114.09425 2.156 22
  115.09588 0.8468 8
  121.1278 0.2548 3
  125.09661 0.2349 2
  127.09587 0.5216 5
  128.12543 0.3055 3
  129.11522 0.2729 3
  135.14993 0.2086 2
  137.11632 0.2104 2
  141.09487 0.2469 2
  143.10942 0.203 2
  143.18365 0.4203 4
  145.0794 0.0999 1
  145.11806 0.185 2
  151.1248 1.2346 12
  153.0999 2.8209 28
  154.10538 0.1388 1
  155.05354 0.315 3
  157.07923 0.1405 1
  157.1893 0.9559 10
  167.05442 0.8958 9
  171.0875 0.1673 2
  171.19704 0.3566 4
  181.03518 0.4108 4
  195.04189 0.3309 3
  199.2158 1.2152 12
  200.21783 0.2089 2
  205.20297 0.2304 2
  212.11492 4.9578 50
  213.11885 1.0167 10
  214.11368 0.2091 2
  221.19426 0.2481 2
  225.22178 0.5592 6
  227.01378 0.9599 10
  227.23476 3.5563 36
  228.2392 0.5858 6
  233.19143 0.54 5
  239.236 0.4567 5
  241.25235 1.8325 18
  242.25082 0.3566 4
  248.99368 2.4513 24
  250.17912 0.7057 7
  251.20238 0.2852 3
  253.24673 3.7463 37
  254.25503 0.7551 8
  255.26271 8.0566 80
  256.26823 1.3659 14
  257.27212 0.2528 3
  265.18006 0.7248 7
  267.26377 0.6057 6
  269.2796 0.8431 8
  270.28243 0.1698 2
  275.20074 0.2215 2
  277.21915 0.2154 2
  279.26152 0.703 7
  280.28756 0.2903 3
  281.27404 2.3827 24
  282.27933 0.4362 4
  283.292 3.3179 33
  284.29596 0.6428 6
  291.22641 0.2485 2
  293.21314 0.3613 4
  297.18032 0.5307 5
  299.25749 0.2373 2
  301.26592 0.3098 3
  307.25511 0.3439 3
  309.19774 0.4775 5
  311.18969 0.9905 10
  312.19659 0.178 2
  323.23894 0.2284 2
  325.21232 0.8758 9
  326.22349 0.2084 2
  327.27197 0.1703 2
  337.23591 0.2059 2
  339.22789 0.7345 7
  353.23465 0.4614 5
  367.32358 0.6809 7
  385.19037 0.4054 4
  389.29118 0.2169 2
  391.29731 0.6153 6
  392.30142 0.2102 2
  395.27041 0.1641 2
  395.3894 0.17 2
  397.25435 0.1793 2
  407.28845 100 999
  407.7894 3.3338 33
  408.29269 28.4105 284
  409.29557 4.8355 48
  410.30785 0.5217 5
  410.67223 0.1731 2
  417.21663 0.3912 4
  421.18108 0.7445 7
  423.15467 0.18 2
  431.18947 0.5758 6
  432.18625 0.1782 2
  439.32123 0.3524 4
  440.31966 0.1706 2
  443.26292 2.0913 21
  444.2798 0.5859 6
  445.25835 1.026 10
  446.27329 0.2838 3
  449.28581 0.3181 3
  453.29375 5.1108 51
  454.3041 1.7434 17
  455.30945 0.4569 5
  459.2286 0.2534 3
  461.29332 0.9709 10
  462.31305 0.3439 3
  465.25574 0.6794 7
  466.27894 0.2185 2
  467.30777 3.0839 31
  468.31409 0.936 9
  469.31961 0.202 2
  470.29346 0.2111 2
  471.31092 0.2119 2
  475.27323 2.2326 22
  476.28036 0.7063 7
  477.2899 0.1887 2
  481.31612 0.4342 4
  489.29005 1.1681 12
  490.29832 0.3869 4
  497.3125 0.6662 7
  498.31936 0.1851 2
  499.16878 1.8984 19
  500.3364 0.6319 6
  505.28319 3.2951 33
  506.29032 1.0449 10
  507.3012 0.2397 2
  519.29716 0.2399 2
  521.27555 3.424 34
  522.28009 0.9086 9
  523.30446 0.2594 3
  527.24746 0.6439 6
  543.27611 0.7633 8
  544.29132 0.3019 3
  557.2559 0.2103 2
  561.33203 0.3902 4
  573.2865 0.2447 2
  587.33519 0.3117 3
  611.41376 3.4999 35
  611.9137 2.7519 27
  612.41026 1.422 14
  612.90471 0.5558 6
  613.42506 0.323 3
  620.35584 0.684 7
  621.36374 0.3513 4
  635.48113 0.6056 6
  636.48184 0.2378 2
  649.48751 0.3264 3
  661.49566 0.6847 7
  662.50634 0.4065 4
  663.50649 1.5208 15
  664.52121 0.7843 8
  665.51719 0.2758 3
  677.52183 0.2216 2
  683.46579 0.218 2
  685.49675 0.3194 3
  688.54957 0.3988 4
  689.53186 0.6092 6
  690.54845 0.3164 3
  691.55237 0.7544 8
  692.55164 0.345 3
  715.47639 0.289 3
  793.45801 0.949 9
  794.47146 0.5657 6
  797.552 0.5784 6
  798.5566 0.2711 3
  799.55725 0.3364 3
  815.55196 20.216 202
  816.55277 11.0815 111
  817.57126 3.8847 39
  818.58238 1.0989 11
  821.49034 0.3422 3
  822.48023 0.1934 2
  837.54229 5.188 52
  838.54028 2.8438 28
  839.55902 1.1471 11
  840.55473 0.3239 3
  851.5371 0.2173 2
  935.54304 0.3752 4
  936.54517 0.2301 2
//