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MassBank Record: NU000407

3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000407
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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$NAME: 3b,4a-Dihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: O=C(O)CC[C@@H](C)C1CCC2C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C
CH$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: INCHIKEY LKUNZSUKADSCME-RMUKQWOFSA-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 -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-003r-9000000100-dfdd6aeba1352365e0f1
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  58.97947 2.8053 28
  61.95476 15.4626 154
  63.96558 0.152 2
  68.96615 9.4974 95
  69.21293 0.3148 3
  78.89125 100 999
  79.11303 0.3878 4
  79.4554 0.3857 4
  80.8898 98.9932 989
  81.14435 0.2939 3
  81.48739 0.6973 7
  87.02211 0.2486 2
  89.00411 0.4995 5
  110.96571 0.0981 1
  112.97386 0.9359 9
  126.8946 0.9655 10
  130.97918 0.1222 1
  136.86702 0.3998 4
  138.86342 0.2444 2
  157.12281 0.3711 4
  180.82725 1.888 19
  182.82118 2.4411 24
  184.81904 0.891 9
  212.07827 0.7441 7
  227.19961 0.2177 2
  230.99396 0.1806 2
  239.06918 0.1183 1
  255.2407 0.479 5
  255.37657 0.0831 1
  265.15219 0.4509 5
  283.27106 0.2124 2
  297.16202 0.2478 2
  309.1827 0.1419 1
  311.16572 0.4773 5
  311.31661 0.0515 1
  311.36647 0.11 1
  325.19401 0.6018 6
  330.99518 0.2336 2
  339.21294 0.4753 5
  380.99123 0.2977 3
  391.28488 15.6059 156
  392.28873 5.3901 54
  393.70389 0.054 1
  393.87172 0.1128 1
  423.31908 1.5158 15
  424.32704 0.455 5
  425.33097 0.1056 1
  427.27219 2.0118 20
  428.27537 0.6456 6
  429.28494 0.6782 7
  449.25785 0.6336 6
  450.26753 0.3083 3
  451.26838 0.3819 4
  471.22628 1.2511 12
  472.23026 0.4033 4
  473.2245 1.236 12
  474.22729 0.3731 4
  476.28263 0.2503 3
  493.21596 1.4841 15
  494.21704 0.2293 2
  495.20245 1.1151 11
  496.2243 0.2965 3
  553.1817 0.1948 2
  597.10794 0.2096 2
  783.59185 17.9632 179
  784.59686 10.6694 107
  785.59629 4.2596 43
  788.45354 0.2008 2
  788.81374 0.0933 1
  805.57598 0.609 6
  806.58161 0.2723 3
  863.52695 0.2491 2
  865.52104 0.2651 3
  909.5051 0.1794 2
//

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