ACCESSION: MSBNK-Nihon_Univ-NU000392
RECORD_TITLE: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(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$LINK: CHEMSPIDER 4446950
CH$LINK: INCHIKEY JVRPXPQFLWKXPC-WLZJUEHXSA-N
CH$LINK: LIPIDBANK BBA0076
CH$LINK: PUBCHEM CID:5283862

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$SPLASH: splash10-066r-9110600000-a30ef3ad5def56a56caa
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  62.01988 5.98 60
  69.02898 100 999
  69.51912 1.2345 12
  85.00937 3.9201 39
  112.99688 12.7837 128
  154.97394 3.3037 33
  212.06976 6.6722 67
  213.07504 1.2949 13
  255.22641 1.4415 14
  298.94468 4.4366 44
  407.28421 58.2476 582
  408.28387 16.4435 164
  409.28476 2.7242 27
  461.28351 3.2422 32
  462.29665 1.0016 10
  815.56862 3.3764 34
  816.56184 1.7563 18
  837.54184 3.1773 32
  838.54833 1.7807 18
//