ACCESSION: MSBNK-Nihon_Univ-NU000557
RECORD_TITLE: 3a,6a,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 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-92-60. 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$NAME: 3a,6a,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C(C23[H])(O)C(C(C(C2([H])CC(C(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)O)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21-,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446986
CH$LINK: INCHIKEY COCMFMBNEAMQMA-FOKRCTQASA-N
CH$LINK: LIPIDBANK BBA0119
CH$LINK: PUBCHEM CID:5283898

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-014i-9000100000-3f7063173b86809e0f1b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.97 10 95
  68.98 100 999
  112.97 11 110
  423.27 4 38
  459.25 8 80
  460.25 2 24
  461.25 3 26
  847.58 2 21
//