ACCESSION: MSBNK-Nihon_Univ-NU000478
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2015.02.04)
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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446911
CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N
CH$LINK: LIPIDBANK BBA0027

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-00kf-7229200000-d589b94c11b87cbd8515
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
  51.19872 0.6784 7
  58.13304 0.1556 2
  59.16856 0.2501 2
  60.11756 0.1098 1
  61.1357 10.4472 104
  62.1342 11.0868 111
  63.18865 0.2464 2
  64.10419 1.6446 16
  65.10981 1.8863 19
  69.1255 66.441 664
  69.28329 0.0984 1
  69.35743 0.1842 2
  69.6495 0.0593 1
  69.69455 0.2698 3
  70.12825 0.8172 8
  73.12897 2.9233 29
  77.07324 0.1403 1
  79.06861 6.9952 70
  80.066 0.4104 4
  81.02368 0.4133 4
  83.15179 0.1525 2
  85.12481 1.1553 12
  87.10257 0.2889 3
  89.11567 0.3562 4
  92.13782 0.3606 4
  93.11915 1.9333 19
  96.03353 0.1534 2
  97.04053 0.5999 6
  99.08333 0.2959 3
  100.07886 0.1542 2
  105.10186 0.1594 2
  111.04279 0.1465 1
  113.04478 13.5184 135
  113.24084 0.0597 1
  113.31059 0.0805 1
  114.04899 0.3275 3
  115.04729 0.0781 1
  116.05345 0.2349 2
  119.04658 0.2257 2
  125.04849 0.5419 5
  129.06033 0.328 3
  131.04629 0.1489 1
  136.08062 0.3906 4
  141.03578 1.3874 14
  143.06303 0.5581 6
  146.12782 0.3801 4
  148.14042 0.48 5
  153.05868 0.5912 6
  154.99759 8.4676 85
  156.03272 0.6543 7
  157.1445 0.1603 2
  163.13098 0.1675 2
  167.01207 2.9172 29
  168.01417 0.1024 1
  169.0087 0.1382 1
  170.96321 0.1169 1
  173.02352 0.3671 4
  180.9873 0.2275 2
  181.98095 0.2965 3
  187.01139 2.7986 28
  195.03339 0.1579 2
  196.97214 0.1375 1
  197.97022 0.3971 4
  199.03019 0.3787 4
  199.17573 0.2788 3
  204.98108 0.1586 2
  205.16653 0.9461 9
  206.16764 0.1233 1
  210.99284 0.311 3
  212.07751 4.112 41
  213.0833 0.5992 6
  214.07858 0.196 2
  219.17842 0.686 7
  220.16579 0.1824 2
  225.00212 0.2731 3
  227.20319 1.0835 11
  228.20784 0.2231 2
  233.1535 0.1249 1
  235.03667 0.1471 1
  241.21813 0.9323 9
  242.2232 0.207 2
  247.05021 0.232 2
  248.95886 16.6685 167
  249.96581 0.8324 8
  251.0058 0.3044 3
  253.21532 0.5684 6
  255.23316 4.7126 47
  256.23272 0.8089 8
  257.23829 0.1522 2
  269.24685 0.7203 7
  270.24934 0.1364 1
  281.24847 0.8024 8
  283.26265 1.9415 19
  284.27245 0.4171 4
  290.95091 0.2414 2
  295.23195 0.1452 1
  297.2302 0.4003 4
  302.97122 0.2856 3
  309.2473 0.3873 4
  311.17077 0.1217 1
  311.29019 0.12 1
  325.19754 0.3248 3
  330.9803 0.159 2
  339.20246 0.2285 2
  341.2698 0.187 2
  348.05905 0.109 1
  380.98247 0.2177 2
  384.93986 2.4612 25
  385.93972 0.1001 1
  389.26508 0.1563 2
  391.28306 100 999
  391.80238 0.4471 4
  392.28758 28.2197 282
  393.29581 5.0571 51
  394.2989 0.5592 6
  395.29151 0.1621 2
  409.24441 0.4751 5
  411.25425 4.2792 43
  412.2552 0.9844 10
  413.27052 0.4773 5
  423.31337 7.5839 76
  424.31431 2.2776 23
  425.32837 0.3982 4
  426.92854 0.1808 2
  430.97367 0.2082 2
  433.27674 1.9677 20
  434.28359 0.609 6
  435.26726 0.1928 2
  438.94594 1.3349 13
  445.29767 2.4367 24
  446.30644 0.6793 7
  447.31725 0.1786 2
  449.24674 0.4217 4
  450.28096 0.228 2
  451.25178 0.2606 3
  455.2516 0.1712 2
  459.28011 0.5384 5
  460.27876 0.4151 4
  461.28027 0.1261 1
  463.26557 0.2691 3
  465.28582 0.1703 2
  467.28367 1.1217 11
  468.2938 0.3053 3
  471.25639 0.2447 2
  473.29241 0.1866 2
  476.27186 0.2154 2
  477.32367 0.3512 4
  480.97478 0.2309 2
  481.25543 0.2235 2
  485.28834 0.2008 2
  487.29803 0.1719 2
  489.29341 0.3496 3
  492.96067 0.2954 3
  499.30667 0.5384 5
  500.31711 0.1879 2
  503.30345 0.4576 5
  520.91508 2.0614 21
  521.91898 0.2105 2
  527.26726 2.2881 23
  528.2657 0.7763 8
  529.29004 0.2368 2
  530.98062 0.1687 2
  549.25333 0.4091 4
  550.25868 0.0808 1
  553.31405 0.4191 4
  567.31459 0.3314 3
  574.9326 0.5188 5
  580.96974 0.2349 2
  581.28227 0.6289 6
  582.27805 0.1778 2
  628.9455 0.1413 1
  630.98646 0.2162 2
  635.28795 0.4549 5
  656.90671 0.4415 4
  663.2469 0.253 3
  669.52516 0.2498 2
  710.91255 0.1839 2
  717.26046 0.4496 4
  783.58792 0.615 6
  784.58284 0.3257 3
  799.22477 0.2578 3
  805.568 2.581 26
  806.57166 1.5666 16
  807.57663 0.4931 5
  827.54565 0.3066 3
  828.55766 0.2017 2
  859.56194 0.4234 4
  860.57723 0.2313 2
  925.53915 0.4027 4
  926.54506 0.2485 2
  941.53753 0.3719 4
  942.53848 0.2647 3
  947.4974 0.1723 2
//