ACCESSION: MSBNK-Nihon_Univ-NU000698
RECORD_TITLE: 3-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 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-120-90. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00di-3009000000-c6dcc405dab00e95d900
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.97 33 335
  68.98 8 79
  79.94 2 23
  96.95 5 48
  311.17 4 36
  325.19 4 44
  339.21 3 33
  373.27 100 999
  374.28 28 282
  375.29 5 50
  405.31 7 67
  747.56 5 50
  748.58 5 53
  769.56 2 24
//