ACCESSION: MSBNK-Nihon_Univ-NU000439
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-0005900010-0426426d2cd4cd13e94f
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  57.24956 0.7133 7
  58.21829 0.46 5
  59.22326 3.1011 31
  62.19027 1.275 13
  63.16311 0.1667 2
  64.15931 0.3827 4
  69.21796 2.2322 22
  71.22903 0.2384 2
  73.20377 0.5244 5
  79.11985 1.9378 19
  80.11685 0.4191 4
  81.07341 0.2178 2
  83.20198 0.2679 3
  85.17733 0.4452 4
  95.18009 0.3329 3
  97.08768 0.3992 4
  97.19165 0.1987 2
  99.20499 1.9259 19
  100.20788 0.1297 1
  105.18633 0.1623 2
  109.1733 0.1376 1
  113.08902 1.9322 19
  123.17292 0.7121 7
  127.09008 0.1784 2
  129.10385 0.1437 1
  143.07481 0.192 2
  153.19057 0.1487 1
  167.04913 0.1643 2
  177.17759 1.3055 13
  178.18214 0.1977 2
  181.02389 0.1416 1
  183.05867 1.5139 15
  184.06625 0.2781 3
  185.05566 0.1421 1
  203.18195 0.2955 3
  205.19379 0.4731 5
  207.20963 0.2028 2
  221.22104 0.2597 3
  231.20373 0.1664 2
  233.20721 0.3858 4
  248.98904 0.5771 6
  250.17411 0.1285 1
  255.25815 0.2601 3
  261.24569 0.3978 4
  271.22799 0.3584 4
  273.24204 0.1639 2
  283.2853 0.3083 3
  285.24274 0.1415 1
  287.24739 0.2259 2
  293.24376 0.1456 1
  295.23469 0.2004 2
  297.24295 0.6013 6
  298.24057 0.1305 1
  299.23827 0.3604 4
  301.25912 0.1859 2
  303.28571 0.5955 6
  304.28828 0.1234 1
  305.29975 0.2637 3
  309.24773 0.4973 5
  311.24394 0.9657 10
  312.25256 0.2107 2
  313.2639 2.5828 26
  314.26889 0.6758 7
  315.25636 3.3693 34
  316.26227 0.9054 9
  317.27207 0.7801 8
  318.27649 0.1734 2
  323.25188 0.4062 4
  325.26452 2.3415 23
  326.26184 0.5829 6
  327.26451 2.5181 25
  328.2739 0.6505 6
  329.26144 2.868 29
  330.26897 0.7619 8
  331.27274 11.611 116
  332.28011 3.2913 33
  333.28901 1.4219 14
  334.29537 0.3296 3
  335.28677 0.2286 2
  337.22777 0.2808 3
  339.2293 0.6698 7
  340.23522 0.1703 2
  341.2591 1.8027 18
  342.26416 0.4784 5
  343.27221 4.8765 49
  344.27571 1.188 12
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  346.28814 0.9106 9
  347.30432 0.2669 3
  351.24206 0.1665 2
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  359.28578 1.0683 11
  360.28796 0.3034 3
  361.27912 7.6875 77
  362.28322 2.2562 23
  363.29561 6.3593 64
  364.30269 1.7722 18
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  371.26619 1.9561 20
  372.27453 0.5677 6
  373.27232 0.2164 2
  375.29183 0.5409 5
  376.30331 0.1384 1
  377.31243 0.7593 8
  378.31386 0.1934 2
  387.25867 1.3955 14
  388.26504 0.3286 3
  389.27063 9.3671 94
  390.2767 2.7107 27
  391.27718 0.637 6
  393.30854 0.2417 2
  395.26679 0.3507 4
  397.24287 0.2906 3
  403.26188 0.4201 4
  405.26497 3.6636 37
  406.26984 0.8896 9
  407.27708 100 999
  408.28061 28.3234 283
  409.28204 5.7528 57
  410.29545 0.4143 4
  411.26332 0.45 4
  412.26916 0.1073 1
  421.28557 0.6531 7
  422.30025 0.1334 1
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  426.24364 0.139 1
  427.24637 0.7862 8
  428.25436 0.2419 2
  429.25967 2.4392 24
  430.26575 0.6923 7
  431.27556 0.2223 2
  435.28063 0.3811 4
  443.26444 0.2258 2
  449.28307 7.4533 74
  450.29 2.4104 24
  451.2934 0.5171 5
  452.27952 0.2056 2
  457.26099 0.1623 2
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  462.29728 0.1658 2
  465.26176 0.6585 7
  466.27567 0.176 2
  467.26753 0.2446 2
  471.27224 0.3162 3
  475.26142 0.8764 9
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  479.33189 1.2736 13
  480.33853 0.4649 5
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  491.29668 0.1944 2
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  503.25876 0.8794 9
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  505.27184 0.3235 3
  517.27455 0.1839 2
  521.32142 0.2367 2
  543.25493 0.263 3
  797.52219 1.1144 11
  798.53445 0.6274 6
  799.53045 0.2431 2
  815.54108 1.0484 10
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  817.54676 0.2976 3
  837.51036 11.221 112
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  839.5278 2.2762 23
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  880.52592 1.2229 12
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  921.53604 0.1696 2
//