ACCESSION: MSBNK-Nihon_Univ-NU000401
RECORD_TITLE: 3a,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.12.15)
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$NAME: 3a,4b-Dihydroxy-5b-cholan-24-oic acid
CH$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$LINK: CHEMSPIDER 4446906
CH$LINK: INCHIKEY LKUNZSUKADSCME-MZWKDJGJSA-N
CH$LINK: LIPIDBANK BBA0022
CH$LINK: PUBCHEM CID:5283818

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$SPLASH: splash10-0059-9000200010-3d97af883147593af9a8
PK$NUM_PEAK: 110
PK$PEAK: m/z int. rel.int.
  58.97945 8.6213 86
  59.98383 0.1136 1
  61.95477 13.7092 137
  62.48936 0.1022 1
  68.96683 1.327 13
  74.98173 0.374 4
  78.89125 100 999
  79.11357 0.3437 3
  79.46627 0.4881 5
  79.53097 0.0851 1
  80.88978 99.335 992
  81.14396 0.4619 5
  81.49181 0.8389 8
  87.02186 0.4864 5
  89.00498 0.9424 9
  92.91152 0.1378 1
  98.93088 0.1914 2
  112.97275 5.0019 50
  115.0654 0.1478 1
  126.89432 1.6441 16
  130.97822 0.1806 2
  136.86594 0.686 7
  137.0193 0.2193 2
  138.86395 0.4841 5
  144.98421 0.281 3
  157.1171 0.2821 3
  158.84814 0.4194 4
  160.83737 1.0938 11
  162.84103 0.4194 4
  163.89341 0.171 2
  165.89181 0.1962 2
  180.82645 1.2924 13
  182.82078 1.8338 18
  184.8201 0.9737 10
  194.99117 0.5815 6
  212.07759 0.3819 4
  227.20498 0.2243 2
  230.99262 0.2649 3
  231.94192 0.7697 8
  233.93404 1.2933 13
  235.93184 0.7088 7
  239.0656 0.1761 2
  244.98752 0.2833 3
  255.23212 0.258 3
  265.15717 0.2646 3
  294.98457 0.2766 3
  297.18076 0.2217 2
  309.17391 0.1007 1
  311.16698 0.6824 7
  325.19347 0.7669 8
  326.187 0.1038 1
  339.20878 0.7301 7
  340.21543 0.2065 2
  344.98033 0.1112 1
  391.29114 3.7619 38
  392.28872 1.3855 14
  393.31109 0.3218 3
  423.32083 0.737 7
  424.33308 0.1636 2
  427.26694 6.0088 60
  428.27262 1.7684 18
  429.27703 2.182 22
  430.27688 0.4158 4
  431.27345 0.0786 1
  437.29914 0.4786 5
  445.08955 0.4298 4
  447.08955 0.1103 1
  449.2603 0.1047 1
  451.31383 2.6915 27
  451.92172 0.1595 2
  452.31462 0.843 8
  452.70137 0.2001 2
  453.31613 0.0794 1
  454.29721 1.857 19
  455.30218 0.4614 5
  471.21348 18.7033 187
  472.22394 5.0803 51
  473.21119 18.7628 187
  474.22227 5.9162 59
  476.26038 0.1672 2
  481.34172 0.1771 2
  485.25582 0.1517 2
  493.22322 0.3099 3
  494.99147 0.1736 2
  495.22505 0.1723 2
  505.29826 0.5114 5
  506.32151 0.1518 2
  507.35818 0.2203 2
  529.1848 0.1065 1
  531.20493 0.1048 1
  531.31076 0.1202 1
  587.4533 0.3357 3
  587.93747 0.1734 2
  647.56226 0.1902 2
  703.4838 0.4163 4
  717.50148 0.3091 3
  718.51067 0.1983 2
  731.52603 0.3644 4
  783.60246 3.8104 38
  784.36898 0.068 1
  784.60641 2.197 22
  785.5969 1.0318 10
  786.61863 0.2757 3
  819.57218 2.9309 29
  820.5814 1.7199 17
  821.56459 2.4985 25
  823.56861 0.1084 1
  863.52838 5.4514 54
  864.54044 3.1402 31
  865.51751 11.815 118
//