ACCESSION: MSBNK-Nihon_Univ-NU000434
RECORD_TITLE: 3b,4b,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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446952
CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N
CH$LINK: LIPIDBANK BBA0078
CH$LINK: PUBCHEM CID:5283864

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$SPLASH: splash10-0a4i-1003900010-a948a391a5d54ef4eb99
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  57.24975 0.6417 6
  59.22374 0.3528 4
  62.19027 2.0065 20
  63.16246 0.613 6
  64.15939 0.6855 7
  65.16491 0.1469 1
  69.21763 8.856 88
  70.21833 0.3586 4
  71.22831 0.1422 1
  73.20321 0.123 1
  79.1197 6.3668 64
  79.26385 0.1844 2
  80.11665 0.9233 9
  81.07327 0.5749 6
  81.18929 0.0682 1
  81.22668 0.1176 1
  83.20176 0.1206 1
  85.17678 0.2938 3
  89.16615 0.4324 4
  96.08058 0.1229 1
  97.08753 1.0786 11
  99.12984 1.0503 10
  105.18596 0.516 5
  109.17324 0.1364 1
  111.1862 0.1209 1
  113.08841 4.7888 48
  114.09168 0.1426 1
  119.14639 0.1441 1
  123.17248 2.0944 21
  124.17654 0.1627 2
  125.18611 0.1402 1
  127.08991 0.2595 3
  129.10454 0.1579 2
  130.05997 0.1903 2
  143.0896 0.5046 5
  153.09534 0.3162 3
  155.03929 0.2642 3
  157.07291 0.3137 3
  167.04838 0.4813 5
  181.0231 0.6923 7
  183.05854 2.1824 22
  184.06699 0.401 4
  185.05749 0.1273 1
  197.07032 0.216 2
  205.19522 0.8655 9
  206.19781 0.1303 1
  207.2099 0.6224 6
  211.02947 0.223 2
  217.19516 0.1768 2
  221.21943 0.1741 2
  225.04466 0.1981 2
  233.19856 0.2281 2
  248.98629 2.251 22
  249.98919 0.1177 1
  250.17525 0.1899 2
  255.25928 0.3618 4
  281.26633 0.1782 2
  283.28636 0.2592 3
  287.26129 0.2797 3
  293.24609 0.3538 4
  297.23427 0.3957 4
  299.25742 0.2124 2
  309.24285 1.0833 11
  310.2478 0.3066 3
  311.25043 2.0902 21
  312.2563 0.5151 5
  313.26576 1.0373 10
  314.27205 0.2513 3
  315.27459 0.6493 6
  316.27916 0.1357 1
  323.24887 0.2713 3
  325.2645 4.7117 47
  326.26534 1.2049 12
  327.27575 5.2413 52
  328.28124 1.3457 13
  329.2771 0.6384 6
  330.27713 0.1301 1
  331.28219 0.2017 2
  333.29043 0.1594 2
  335.25842 0.1984 2
  337.22725 0.1526 2
  339.21894 0.6915 7
  340.22274 0.1926 2
  341.26037 1.7654 18
  342.2618 0.5431 5
  343.27181 10.3029 103
  344.27576 2.5558 26
  345.29359 1.8424 18
  346.29061 0.4021 4
  347.2992 0.2079 2
  353.25933 0.885 9
  354.26113 0.222 2
  357.28363 0.1914 2
  359.29952 3.2141 32
  360.30151 0.9222 9
  361.28031 3.4132 34
  362.28394 0.9507 9
  363.29829 3.485 35
  364.3053 0.972 10
  365.31023 0.236 2
  369.25486 0.3526 4
  371.2674 1.7187 17
  372.2769 0.5133 5
  373.27835 0.1554 2
  375.29501 0.1899 2
  377.31439 0.4265 4
  387.26145 0.2092 2
  389.27778 1.3364 13
  390.28299 0.3531 4
  391.29215 0.3564 4
  392.28643 0.1718 2
  393.31011 0.7878 8
  394.28036 0.5665 6
  395.31243 1.8041 18
  396.31998 0.6323 6
  397.24399 0.3703 4
  403.28513 0.1197 1
  405.26855 1.0222 10
  406.27101 0.2206 2
  407.27683 100 999
  408.2807 28.2311 282
  408.87385 0.0674 1
  409.28351 5.445 54
  410.29564 0.5994 6
  411.2789 0.0723 1
  421.18713 0.0743 1
  421.27741 0.2059 2
  425.23303 2.0821 21
  426.23154 0.5901 6
  427.24564 1.0839 11
  428.25722 0.2931 3
  429.25878 5.2199 52
  430.26627 1.4387 14
  431.27375 0.3813 4
  449.24391 0.4478 4
  450.27263 0.2204 2
  461.2789 1.1386 11
  462.29498 0.3434 3
  465.23386 0.4659 5
  467.24092 0.2182 2
  475.25819 2.526 25
  476.26433 0.8496 8
  477.27182 0.1726 2
  481.25289 0.1989 2
  489.27452 0.4578 5
  490.28949 0.1779 2
  492.25172 0.1963 2
  497.24554 0.8127 8
  498.26031 0.2305 2
  499.15578 0.523 5
  505.27234 0.4032 4
  511.25785 0.2298 2
  517.21828 0.1955 2
  519.27959 0.4559 5
  521.27372 0.2779 3
  527.20643 0.2775 3
  543.23751 0.811 8
  544.24369 0.3149 3
  565.22992 0.3629 4
  583.29309 0.3062 3
  633.20883 0.1797 2
  685.47996 0.2252 2
  815.54576 0.4723 5
  816.52952 0.2635 3
  837.51026 14.8717 149
  838.51111 8.0809 81
  839.52599 2.8202 28
  840.52773 0.8856 9
  841.52001 0.2586 3
  859.50521 1.834 18
  860.49923 0.974 10
  861.51191 0.3282 3
  881.48208 0.4163 4
  882.49056 0.269 3
  905.52493 0.5264 5
  906.52225 0.3127 3
  927.49345 0.3952 4
  928.48808 0.2071 2
  949.49407 0.2399 2
  973.50092 0.2557 3
//