ACCESSION: MSBNK-Nihon_Univ-NU000699
RECORD_TITLE: 3-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
DATE: 2018.02.26
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-120-120. 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$NAME: 3-Oxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16+,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446995
CH$LINK: INCHIKEY KIQFUORWRVZTHT-LZQMWTLUSA-N
CH$LINK: LIPIDBANK BBA0128
CH$LINK: PUBCHEM CID:5283907

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$SPLASH: splash10-00di-1009000100-8aa79194946ddd8d7efa
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.97 14 139
  79.94 5 47
  96.95 5 47
  183.01 8 80
  325.20 3 26
  339.21 2 24
  373.27 100 999
  374.28 28 278
  375.29 5 50
  405.30 5 53
  747.56 6 58
  748.57 4 35
  769.55 4 37
  770.54 2 20
//