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MassBank Record: MSBNK-Nihon_Univ-NU000137

3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

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

ACCESSION: MSBNK-Nihon_Univ-NU000137
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0a4i-9011000000-c6002462351cd3fe7548
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  58.95 670094 999
  59.01 41995 63
  59.17 4093 6
  59.42 5757 9
  59.45 1699 3
  59.48 4602 7
  59.95 19965 30
  60.95 6587 10
  61.92 3079 5
  68.94 143765 214
  72.95 2533 4
  88.97 2591 4
  96.91 4869 7
  100.96 3035 5
  112.95 39804 59
  140.99 3284 5
  154.95 13916 21
  166.98 2445 4
  212.06 21484 32
  213.07 3035 5
  216.99 4039 6
  248.96 9202 14
  253.22 2420 4
  255.23 7996 12
  283.26 3729 6
  298.94 50487 75
  299.94 3402 5
  300.94 2978 4
  391.29 136624 204
  392.29 39088 58
  393.30 6662 10
  409.30 9580 14
  410.30 2959 4
  423.31 18053 27
  424.32 5023 7
  427.29 8214 12
  428.29 2814 4
  451.31 11051 16
  452.32 3311 5
  473.29 12125 18
  474.29 3293 5
  783.58 20065 30
  784.59 10708 16
  785.60 3342 5
  805.57 4912 7
//

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