ACCESSION: MSBNK-Nihon_Univ-NU000674
RECORD_TITLE: 3,6-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
DATE: 2018.03.01
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-115-120. 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$NAME: 3,6-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(=O)CC2)=O)[H]
CH$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$LINK: CHEMSPIDER 83996
CH$LINK: INCHIKEY AWINBLVINXVKTE-FSILYXOFSA-N
CH$LINK: LIPIDBANK BBA0134
CH$LINK: PUBCHEM CID:93044
CH$LINK: COMPTOX DTXSID50988364

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$SPLASH: splash10-000i-1009100000-28d5d8bc9d3039b7d409
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.97 12 120
  79.94 3 27
  96.95 3 28
  387.25 100 999
  388.25 28 284
  389.27 7 65
  419.28 16 164
  420.28 4 45
  450.26 2 21
  451.31 2 21
  775.54 7 66
  776.54 4 36
  807.54 4 44
  808.56 4 44
//