ACCESSION: MSBNK-Nihon_Univ-NU000141
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Isochenodeoxycholic 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 566-24-5
CH$LINK: KEGG C17660
CH$LINK: LIPIDBANK BBA0034
CH$LINK: INCHIKEY RUDATBOHQWOJDD-JGFDLHJZSA-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$SPLASH: splash10-0a4i-9200000000-7fedaa6fd4a32b034c55
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  58.96 1190178 999
  59.22 672 1
  59.24 722 1
  59.42 41409 35
  59.84 22445 19
  59.95 50809 43
  60.95 11902 10
  68.94 40252 34
  88.97 2334 2
  90.99 2501 2
  96.92 2869 2
  112.95 201818 169
  113.95 4564 4
  119.00 39149 33
  140.99 47435 40
  194.98 17907 15
  212.06 15688 13
  217.00 5719 5
  223.01 4186 4
  226.97 8840 7
  248.96 34973 29
  255.23 2607 2
  276.99 2938 2
  330.96 2897 2
  384.94 8799 7
  520.92 3231 3
//