ACCESSION: MSBNK-Nihon_Univ-NU000436
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.02.03)
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$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: O=C(O)CC[C@@H](C)C2CCC1C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]12C
CH$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: INCHIKEY FRYVQXCDSBCDAU-UPASIMOQSA-N

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$SPLASH: splash10-0bt9-7500900020-d6df178e01d094f895e2
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  59.22493 49.0924 490
  60.22607 1.0042 10
  61.22541 0.3364 3
  62.19173 4.2169 42
  63.24699 0.2248 2
  69.18063 38.9256 389
  70.18352 0.5175 5
  73.20577 3.2921 33
  74.20589 0.1278 1
  75.1798 44.8177 448
  76.18319 1.2564 13
  77.18191 0.354 4
  79.08278 0.1055 1
  81.0765 0.1731 2
  85.17823 0.7827 8
  87.19174 1.1779 12
  89.16779 1.6477 16
  91.17988 1.5612 16
  93.17126 0.2146 2
  97.09011 0.2693 3
  99.13285 1.3851 14
  101.18442 0.2341 2
  111.08588 0.2873 3
  113.09114 99.9538 999
  113.29506 0.2206 2
  113.32468 0.1121 1
  113.36834 0.286 3
  113.75694 1.0074 10
  114.09436 2.2777 23
  115.09591 0.6597 7
  121.12727 0.157 2
  125.09577 0.2507 3
  127.09512 0.6351 6
  129.11039 0.2415 2
  137.11916 0.2626 3
  141.0939 0.2219 2
  143.18421 0.3183 3
  145.09622 0.2645 3
  151.12484 1.448 14
  153.09978 3.0402 30
  154.10356 0.1547 2
  155.05182 0.3707 4
  157.1895 0.5408 5
  167.0539 1.0354 10
  171.066 0.2622 3
  171.19545 0.2497 2
  181.03371 0.5769 6
  195.04159 0.3316 3
  199.21596 0.4014 4
  205.19955 0.2298 2
  211.0316 0.21 2
  212.11467 5.2183 52
  213.11879 0.7702 8
  214.11532 0.2388 2
  227.01516 0.5184 5
  227.23595 0.9865 10
  233.19197 0.3157 3
  241.25441 0.5182 5
  248.99303 2.8486 28
  250.17935 0.36 4
  253.24769 0.6055 6
  255.26403 2.8967 29
  256.26717 0.4815 5
  269.28014 0.2542 3
  279.26373 0.272 3
  280.29323 0.2629 3
  281.27902 0.6471 6
  283.29359 1.5073 15
  284.2956 0.3119 3
  297.18219 0.374 4
  311.18891 0.8275 8
  325.2106 0.813 8
  326.22281 0.2027 2
  339.22618 0.5676 6
  367.28671 1.1236 11
  368.29669 0.2855 3
  385.19824 0.2006 2
  389.28909 1.7719 18
  390.29951 0.4877 5
  391.2978 0.1859 2
  403.27 0.217 2
  405.28111 0.8134 8
  406.28669 0.1878 2
  407.28847 100 999
  408.29299 28.11 281
  409.29585 5.1415 51
  410.30761 0.5634 6
  421.29353 1.0494 10
  422.30876 0.2972 3
  423.29759 0.2336 2
  425.26237 0.8975 9
  426.25905 0.1655 2
  427.26176 0.3086 3
  429.27883 0.6673 7
  431.20144 0.3249 3
  433.27079 0.4878 5
  435.28839 2.4871 25
  436.29725 0.7973 8
  437.2919 0.1528 2
  439.31649 0.3202 3
  443.26334 0.6498 6
  444.27836 0.179 2
  445.25309 0.3527 4
  449.29592 14.5429 145
  450.30306 4.6891 47
  451.30794 1.0111 10
  452.29811 0.2401 2
  453.29785 4.7233 47
  454.30624 1.4711 15
  455.31028 0.3784 4
  457.27634 0.254 3
  461.29544 0.4873 5
  463.30356 0.1813 2
  465.29047 1.6428 16
  466.29814 0.5279 5
  467.30381 1.8188 18
  468.31077 0.5227 5
  469.30871 0.123 1
  471.29235 0.2565 3
  473.26255 0.2693 3
  475.2729 2.1699 22
  476.27953 0.7735 8
  477.30041 0.1702 2
  479.34818 0.9851 10
  480.36019 0.3736 4
  481.31213 0.8557 9
  482.31191 0.2648 3
  487.27262 0.2182 2
  489.29276 0.9827 10
  490.29981 0.3279 3
  491.31057 0.2357 2
  495.30866 0.9079 9
  496.32112 0.3039 3
  497.306 0.4114 4
  499.3266 1.7576 18
  500.34043 0.5387 5
  503.27009 2.6064 26
  504.26607 0.6131 6
  505.28612 1.5758 16
  506.29498 0.4613 5
  509.31811 0.2626 3
  517.28094 0.4503 4
  521.28174 2.3028 23
  522.28141 0.6939 7
  527.2892 0.334 3
  531.29304 0.2677 3
  535.29248 0.358 4
  541.33701 0.2284 2
  543.28368 0.8329 8
  544.29428 0.2485 2
  547.29233 0.3306 3
  561.33069 0.2945 3
  563.28107 0.7176 7
  564.30196 0.2487 2
  611.42108 0.7314 7
  611.91696 0.5711 6
  612.41326 0.2824 3
  620.3554 0.45 4
  621.36313 0.2093 2
  663.50822 0.4129 4
  688.54536 0.4359 4
  689.54445 0.2835 3
  691.55104 0.2794 3
  793.46516 0.3731 4
  794.46625 0.1939 2
  797.54309 5.3907 54
  798.55555 2.9596 30
  799.54549 1.209 12
  800.56729 0.3149 3
  811.56899 0.2031 2
  813.55307 0.27 3
  815.55342 14.1455 141
  816.55295 7.8308 78
  817.5714 2.553 26
  817.99597 0.0543 1
  818.06346 0.0526 1
  818.14806 0.1804 2
  818.58271 0.7791 8
  821.47693 0.1738 2
  829.5782 1.1734 12
  830.58791 0.6572 7
  831.59345 0.2596 3
  835.50538 0.1666 2
  837.54382 4.2029 42
  838.53957 2.3683 24
  839.56198 1.6804 17
  840.56026 0.7172 7
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  855.56367 0.4859 5
  856.56099 0.2903 3
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  858.56723 2.0741 21
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  871.5949 0.2783 3
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  887.60913 0.237 2
  895.5479 0.3662 4
  896.5512 0.2128 2
  899.58736 0.2593 3
  935.55207 0.2219 2
//