ACCESSION: MSBNK-Nihon_Univ-NU000143
RECORD_TITLE: 3beta,7alpha-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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0006-3029200000-d9723914779193f03e32
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  58.95 22447 211
  60.92 5836 55
  61.93 2149 20
  68.93 28828 270
  96.91 3022 28
  112.95 8922 84
  154.95 5322 50
  212.06 4612 43
  248.96 7369 69
  255.23 5853 55
  283.26 3962 37
  298.94 13021 122
  391.28 106497 999
  392.29 30061 282
  393.29 4753 45
  409.29 6661 62
  423.31 22796 214
  424.31 6805 64
  473.29 7846 74
  783.58 5904 55
  784.58 3195 30
  805.56 4006 38
//