ACCESSION: MSBNK-Nihon_Univ-NU000146
RECORD_TITLE: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0a4i-9100000000-2e57f73af8adb8a3794c
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.96 1182361 999
  59.22 654 1
  59.24 692 1
  59.42 40935 35
  59.84 21123 18
  59.95 48937 41
  60.95 12264 10
  68.94 27015 23
  88.97 5210 4
  90.99 2423 2
  96.91 2659 2
  112.95 139584 118
  113.95 3132 3
  119.00 37835 32
  140.99 33562 28
  156.97 2732 2
  194.98 9011 8
  212.06 17045 14
  216.99 3904 3
  226.97 17630 15
  248.95 17621 15
  255.23 3984 3
  298.94 25771 22
  384.94 2720 2
  391.28 22007 19
  392.29 6938 6
  445.18 3653 3
  451.30 81381 69
  452.31 24182 20
  453.31 4225 4
  456.22 2833 2
  473.28 6844 6
  783.58 7514 6
  784.58 3882 3
//