ACCESSION: MSBNK-Nihon_Univ-NU000411
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446907
CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N
CH$LINK: LIPIDBANK BBA0023
CH$LINK: PUBCHEM CID:5283819

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$SPLASH: splash10-0059-9000200010-2633fa87bcf37fe5bd44
PK$NUM_PEAK: 128
PK$PEAK: m/z int. rel.int.
  58.97921 15.1113 151
  59.38238 0.1312 1
  59.98315 0.295 3
  61.95464 22.8604 228
  62.48625 0.1959 2
  63.96198 0.1475 1
  68.96631 4.8351 48
  73.00308 0.5274 5
  74.98043 0.3703 4
  78.89127 100 999
  79.11557 0.3944 4
  79.46133 0.3814 4
  80.88978 99.8626 998
  81.14476 0.5 5
  81.48923 0.8733 9
  81.59805 0.076 1
  87.02062 1.4392 14
  89.00256 3.1946 32
  90.00849 0.0987 1
  92.9074 0.2842 3
  94.90839 0.1624 2
  98.93063 0.2172 2
  110.96172 0.3248 3
  112.97164 12.9284 129
  113.97817 0.2438 2
  115.06454 0.8274 8
  116.96209 0.1141 1
  119.9347 0.1467 1
  126.89443 1.1472 11
  128.02735 0.2107 2
  129.07317 0.1595 2
  136.8653 0.779 8
  138.86388 0.9887 10
  140.86283 0.3158 3
  143.09973 0.2549 3
  157.11851 0.5502 5
  160.84218 0.1344 1
  160.91826 0.2506 3
  163.89153 0.292 3
  165.89109 0.4639 5
  180.82699 0.9597 10
  182.82117 1.9681 20
  184.81911 0.8107 8
  212.07947 0.5867 6
  233.94345 0.113 1
  255.24058 0.3045 3
  297.16825 0.3559 4
  311.17136 1.0346 10
  312.17768 0.1028 1
  325.19476 1.0485 10
  326.19532 0.1581 2
  339.21571 0.8157 8
  340.21779 0.2235 2
  391.28882 5.9023 59
  392.06557 0.056 1
  392.11168 0.0529 1
  392.15585 0.0544 1
  392.28799 2.2005 22
  393.32045 0.3306 3
  423.31547 0.3856 4
  424.31366 0.1189 1
  427.2666 7.3066 73
  428.2727 2.1076 21
  429.27787 2.4943 25
  430.27909 0.5809 6
  430.68331 0.0752 1
  430.77043 0.061 1
  437.29832 0.6199 6
  438.32741 0.33 3
  449.25892 0.2025 2
  450.25191 0.0606 1
  451.31459 2.4542 25
  451.95357 0.0577 1
  452.31578 0.7935 8
  452.68038 0.1025 1
  452.79113 0.0745 1
  453.32691 0.0938 1
  453.41508 0.0799 1
  454.29921 2.3378 23
  455.30523 0.7978 8
  471.21469 15.7898 158
  472.22874 4.633 46
  473.21219 16.0578 160
  474.22071 4.0257 40
  476.25779 0.2737 3
  477.28338 0.0836 1
  479.40724 0.2641 3
  480.36544 0.1015 1
  481.33282 0.8168 8
  482.34062 0.1223 1
  482.51248 0.0575 1
  485.26718 0.0763 1
  487.24109 0.301 3
  493.22565 0.4922 5
  495.21629 0.4842 5
  505.30136 0.6536 7
  506.32122 0.2809 3
  507.37351 0.446 4
  549.4312 0.1481 1
  587.45063 0.5039 5
  587.94123 0.3743 4
  588.43957 0.1855 2
  605.42036 0.2307 2
  647.55085 0.1993 2
  675.57741 0.2201 2
  703.49391 0.339 3
  717.49893 0.2047 2
  717.70947 0.0548 1
  718.49555 0.089 1
  731.53367 0.3703 4
  732.53497 0.2044 2
  783.59932 5.8335 58
  784.60818 3.7428 37
  819.57282 4.4518 44
  820.58835 2.6082 26
  821.56651 2.502 25
  824.05583 0.1397 1
  824.22704 0.0772 1
  824.53579 0.1826 2
  841.53238 0.1324 1
  846.59062 0.6247 6
  847.57177 0.5052 5
  848.60519 0.2128 2
  863.52679 8.1481 81
  864.53943 4.7186 47
  865.51783 19.2718 193
  873.6107 0.1056 1
  897.59043 0.1913 2
//