ACCESSION: MSBNK-Nihon_Univ-NU000686
RECORD_TITLE: 7,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
DATE: 2018.03.05
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-118-30. 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: 388.26136
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4=O)([H])C(=O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-03di-7902000000-f28b305fb17e09971fc3
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  59.00 4 44
  61.97 9 90
  68.98 41 413
  74.99 11 109
  89.01 17 171
  96.95 6 56
  112.97 100 999
  212.07 5 54
  248.96 3 32
  387.25 18 184
  388.25 6 58
  433.27 4 41
  775.53 7 70
  776.54 4 39
//