ACCESSION: MSBNK-Nihon_Univ-NU000482
RECORD_TITLE: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay
DATE: 2016.01.07
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3a,6a,7a-Trihydroxy-5b-cholan-24-oic acid
CH$NAME: Hyocholic acid
CH$NAME: Gamma-Muricholic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H]([C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,21-,22+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 83777
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-KWXDGCAGSA-N
CH$LINK: LIPIDBANK BBA0064
CH$LINK: PUBCHEM CID:92805

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$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: ION_GUIDE_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000
AC$MASS_SPECTROMETRY: NEBULIZER N2
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-014i-9100100000-afed65bafb1ef012d8a6
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.18057 11.7 117
  61.14893 1.3 13
  62.14754 3.2 32
  69.13901 100.0 999
  69.63455 1.4 14
  73.1408 1.3 13
  79.0798 2.1 21
  113.05182 13.7 137
  155.00158 5.3 53
  248.96092 4.4 44
  407.28126 9.1 91
  408.28561 2.7 27
  429.26435 1.1 11
  439.30825 8.0 80
  440.31483 2.4 24
  815.57319 3.4 34
  816.57979 1.8 18
  837.55543 2.2 22
  838.55634 1.2 12
//