ACCESSION: MSBNK-Nihon_Univ-NU000554
RECORD_TITLE: 3a,6b,7b,12a-(OH)4- 5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 V
DATE: 2018.02.19
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-91-120. 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$NAME: 3a,6b,7b,12a-(OH)4- 5b-cholanic acid
CH$NAME: 3a,6b,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: CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(C(C4C3(CCC(C4)O)C)O)O)O)C
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 4446988
CH$LINK: INCHIKEY COCMFMBNEAMQMA-KREOYVNCSA-N
CH$LINK: LIPIDBANK BBA0121
CH$LINK: PUBCHEM CID:5283900

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00di-0000900020-f98734a288fa1c6150c8
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.97 5 45
  341.24 4 41
  423.25 100 999
  424.26 29 285
  425.28 5 51
  459.24 7 65
  461.24 2 21
  847.53 14 137
  848.54 8 76
  849.56 4 44
  869.52 7 67
  870.53 6 65
  883.53 3 25
//