ACCESSION: MSBNK-Nihon_Univ-NU000509
RECORD_TITLE: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay
DATE: 2016.01.13
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$NAME: 3b,6a,7b-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acid
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@H]([C@@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
CH$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$LINK: CHEMSPIDER 4446943
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-UEARECNKSA-N
CH$LINK: LIPIDBANK BBA0069
CH$LINK: PUBCHEM CID:5283855

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 -120 V
AC$MASS_SPECTROMETRY: RING_VOLTAGE -10

PK$SPLASH: splash10-0a4i-2000900010-caf858aa32f632150d03
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  60.24144 3.8 38
  61.24387 1.7 17
  67.43556 4.8 48
  77.63876 25.3 253
  78.66115 0.7 7
  79.64113 2.6 26
  87.89567 0.7 7
  91.89612 0.9 9
  96.00332 0.6 6
  112.27971 5.3 53
  126.3739 2.2 22
  152.73745 1.2 12
  154.6931 1.6 16
  166.79009 1.4 14
  170.76052 0.7 7
  232.9868 2.1 21
  248.97428 15.7 157
  249.98591 0.8 8
  368.98797 1.7 17
  384.96049 1.9 19
  387.28136 0.8 8
  389.29703 1.2 12
  395.24552 2.1 21
  405.28569 2.8 28
  407.29676 100.0 999
  408.30039 28.3 283
  409.31033 5.0 50
  410.31146 0.5 5
  419.30525 1.3 13
  427.27226 1.8 18
  429.28737 0.8 8
  439.32663 13.2 132
  440.33573 4.0 40
  441.33584 0.7 7
  443.29009 1.1 11
  445.32204 0.8 8
  449.29061 1.3 13
  451.32386 1.3 13
  459.30473 0.8 8
  461.31253 1.3 13
  465.26663 6.3 63
  466.2709 1.8 18
  467.26867 2.3 23
  473.33917 0.6 6
  489.31135 1.5 15
  520.95227 0.8 8
  583.35153 1.4 14
  815.52799 1.0 10
  821.52846 2.2 22
  822.53518 1.2 12
  837.48963 11.4 114
  838.49654 6.3 63
  839.50596 2.4 24
  840.51324 0.7 7
  859.47299 0.6 6
//