ACCESSION: MSBNK-Nihon_Univ-NU000718
RECORD_TITLE: 3,6-Dioxo-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-124-90. 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$NAME: 3,6-Dioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H36O4/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/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4447001
CH$LINK: INCHIKEY AWINBLVINXVKTE-DLKBGQMWSA-N
CH$LINK: LIPIDBANK BBA0135
CH$LINK: PUBCHEM CID:5283913

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$SPLASH: splash10-000i-1009100100-13559e773a0a01801cce
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.97 10 100
  68.98 7 74
  96.95 4 39
  311.18 4 35
  325.20 3 31
  339.21 3 26
  385.24 4 43
  387.25 100 999
  388.25 28 279
  389.27 8 81
  419.28 22 220
  420.29 6 64
  775.53 15 147
  776.54 8 84
  777.53 3 32
  807.54 6 59
  808.56 4 40
  811.52 2 23
//