ACCESSION: MSBNK-Nihon_Univ-NU000533
RECORD_TITLE: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -90 V; Negative; In-suorce decay
DATE: 2016.01.15
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$NAME: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20+,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446955
CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-GSQHVTSPSA-N
CH$LINK: LIPIDBANK BBA0082
CH$LINK: PUBCHEM CID:5283867

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 -90 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-2000900000-0eadc84dbb05ee6e9d41
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  61.46144 2.9 29
  62.45495 5.0 50
  69.4099 20.2 202
  79.3078 13.1 131
  81.25455 1.3 13
  113.17256 3.6 36
  127.04812 1.8 18
  155.05171 1.5 15
  248.96512 5.4 54
  255.24184 0.9 9
  345.28819 2.3 23
  405.28263 1.1 11
  407.28906 100.0 999
  408.29265 28.0 280
  409.29762 4.7 47
  410.30301 0.6 6
  429.27608 4.4 44
  430.28003 1.1 11
  449.30756 1.4 14
  451.32422 0.8 8
  461.30435 1.6 16
  465.25826 1.5 15
  543.27377 1.2 12
  797.57086 1.2 12
  815.58074 1.7 17
  816.58395 1.0 10
  837.5494 7.0 70
  838.5534 3.7 37
  839.56225 1.4 14
  859.53974 0.9 9
//