ACCESSION: MSBNK-Nihon_Univ-NU000147
RECORD_TITLE: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.14)
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$NAME: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Isoursodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[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 78919-26-3
CH$LINK: KEGG C17662
CH$LINK: LIPIDBANK BBA0035
CH$LINK: INCHIKEY RUDATBOHQWOJDD-DNMBCGTGSA-N

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$SPLASH: splash10-0a4i-9002000000-9da0030d3dc88e035fe8
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  58.95 680596 999
  59.01 44672 66
  59.17 4408 6
  59.42 6017 9
  59.45 1773 3
  59.49 4877 7
  59.95 20362 30
  60.95 6349 9
  61.92 3260 5
  68.94 123423 181
  86.95 1966 3
  88.97 2412 4
  96.91 4976 7
  100.96 2468 4
  112.95 30930 45
  140.99 2726 4
  154.95 11005 16
  212.06 22393 33
  213.07 3064 4
  216.99 4057 6
  248.96 6748 10
  255.23 6952 10
  283.26 3497 5
  298.94 48370 71
  299.94 3166 5
  300.94 3001 4
  391.28 153101 225
  392.29 43420 64
  393.29 7042 10
  423.31 8868 13
  424.32 2732 4
  451.31 5086 7
  473.29 9246 14
  783.58 13641 20
  784.59 7389 11
  805.56 3449 5
//