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MassBank Record: NU000138

3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000138
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Ursodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(CC(O)CC4)CC(C(C2([H])3)(C1([H])CCC2(C)C(C(C)CCC(O)=O)CC3)[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: CAS 128-13-2
CH$LINK: KEGG C07880
CH$LINK: LIPIDBANK BBA0033
CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N
CH$LINK: COMPTOX DTXSID6023731

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$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: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-3019200000-ea110fedbf1f6303d939
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.95 26326 192
  60.92 6084 44
  68.94 33164 242
  79.90 2114 15
  96.91 3433 25
  112.95 8639 63
  154.95 4490 33
  212.07 4739 35
  248.96 7974 58
  255.23 4255 31
  283.26 2936 21
  298.94 16973 124
  391.29 137180 999
  392.29 38946 284
  393.29 6511 47
  409.30 9481 69
  410.30 2889 21
  423.31 17063 124
  424.32 5267 38
  427.29 4799 35
  473.29 11277 82
  474.29 3393 25
  783.58 8141 59
  784.59 4627 34
  805.57 4862 35
//

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