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MassBank Record: NU000413

3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -90 V

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

ACCESSION: NU000413
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -90 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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0059-9002000000-c5e7354f2b2a1de89d0f
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  61.95417 15.1615 151
  68.96705 0.5238 5
  78.89081 100 999
  79.11108 0.6279 6
  79.45573 0.3543 4
  79.93517 0.3805 4
  80.88937 99.6652 996
  81.06093 0.1406 1
  81.1433 0.3582 4
  81.36407 0.0603 1
  81.39876 0.0949 1
  81.42893 0.0553 1
  81.4923 0.4249 4
  96.94136 0.1858 2
  126.89379 0.9394 9
  136.86392 0.2483 2
  138.86172 0.2053 2
  180.82511 0.536 5
  182.82112 0.8282 8
  184.81702 0.421 4
  255.23944 0.2829 3
  283.27515 0.1354 1
  297.15966 0.7109 7
  311.16605 1.722 17
  312.1676 0.1827 2
  325.19007 1.8662 19
  326.19787 0.407 4
  339.20958 1.3882 14
  340.21295 0.2099 2
  391.28081 31.9829 320
  391.72062 0.1161 1
  391.8673 0.3689 4
  392.28523 11.0962 111
  393.30575 1.7768 18
  394.31355 0.0655 1
  407.31114 0.3012 3
  423.31602 1.4565 15
  424.32241 0.3593 4
  449.25244 0.6386 6
  450.26695 0.2118 2
  451.25263 0.2229 2
  471.23066 0.4426 4
  473.22029 0.5335 5
  493.2061 0.7897 8
  495.20174 0.893 9
  496.21109 0.2728 3
  783.59182 5.9588 60
  784.59963 4.0875 41
  785.59398 1.8672 19
  786.61155 0.5517 6
  805.57789 0.5466 5
  806.59395 0.245 2
  863.53656 0.3844 4
  865.5307 0.3712 4
//

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