This website uses technical necessary cookies (e.g. session ID) and in addition the Matomo web analytics tool. Matomo enables us to evaluate the use of our website in compliance with GDPR (Directive 95/46/EC). Data Privacy Policy
This banner can be opend with the 'Data Privacy'-button. Your consent to the use of Matomo can be revoked any time. To make that choice, please un-check below.

MassBank MassBank Search Contents Download

MassBank Record: MSBNK-Nihon_Univ-NU000581

3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V

Mass Spectrum
0.000200.0400.0600.0800.01000m/z0.000200.0400.0600.0800.01000Abundance
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Nihon_Univ-NU000581
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 V
DATE: 2018.02.20
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-97-30. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: 3b,6a-(OH)2-5a-cholanic acid
CH$NAME: 3b,6a-Dihydroxy-5a-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446914
CH$LINK: INCHIKEY DGABKXLVXPYZII-FIJOHTIXSA-N
CH$LINK: LIPIDBANK BBA0030
CH$LINK: PUBCHEM CID:5283826

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-001l-0007900600-19a90e986defaf42c6e0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  89.53 2 24
  90.03 10 97
  213.09 2 23
  391.29 100 999
  392.31 32 316
  397.85 5 46
  423.35 3 35
  427.28 30 300
  429.30 12 121
  437.30 21 206
  438.34 7 73
  441.99 4 41
  451.32 3 35
  454.32 6 61
  460.84 4 35
  463.74 7 70
  481.33 41 409
  482.36 18 177
  587.47 6 56
  587.96 5 53
  604.42 8 82
  783.61 70 697
  784.62 37 373
  795.09 4 36
  805.63 4 44
  821.69 4 44
  835.41 3 30
  845.13 3 32
  980.28 4 40
  991.37 4 38
  998.62 5 50
//

Imprint Feedback
system version 2.2.8

Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium

Responsible: Tillmann G. Fischer

Funded by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under the National Research Data Infrastructure – NFDI4Chem – Projektnummer 441958208.

de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo