ACCESSION: MSBNK-Nihon_Univ-NU000689
RECORD_TITLE: 7,12-Dioxo-5b-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-118-120. 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$NAME: 7,12-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCCC4)C)C
CH$IUPAC: InChI=1S/C24H36O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/h14-18,22H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447004
CH$LINK: INCHIKEY WHQYZHCEDYYAAN-CFXISUNGSA-N
CH$LINK: LIPIDBANK BBA0140
CH$LINK: PUBCHEM CID:5283916

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$SPLASH: splash10-000i-1009000100-48cc0127b6d7d05a1e60
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.97 9 86
  69.02 3 28
  71.04 2 23
  79.94 7 74
  96.95 4 42
  112.98 3 34
  301.26 4 38
  325.25 5 47
  343.26 2 25
  345.25 2 22
  369.24 12 123
  370.24 4 43
  387.25 100 999
  388.25 28 279
  389.27 5 49
  409.25 3 30
  419.29 3 27
  423.24 2 25
  775.53 10 102
  776.54 6 62
  797.49 9 87
  798.52 5 47
//