ACCESSION: MSBNK-Nihon_Univ-NU000145
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0006-1029100010-c48831aa6d0c6333ea1e
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  68.93 2456 53
  79.90 5667 123
  112.95 4424 96
  226.97 5000 109
  248.96 15486 337
  298.94 2391 52
  373.27 4997 109
  384.94 6191 135
  391.28 45957 999
  392.29 13682 297
  423.31 8546 186
  520.91 5451 118
  805.57 7147 155
  806.57 3778 82
//