ACCESSION: MSBNK-Nihon_Univ-NU000658
RECORD_TITLE: 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
DATE: 2018.02.20
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-112-90. 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$NAME: 6-Oxo-5b-cholan-24-oic Acid
CH$NAME: 6-Oxo-5b-cholanic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.28210
CH$SMILES: C(C3(C)4)([H])(CCCC4)C(=O)CC(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H]
CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446996
CH$LINK: INCHIKEY WIYCLWGXUJWTBW-UPVUKQMHSA-N
CH$LINK: LIPIDBANK BBA0129
CH$LINK: PUBCHEM CID:5283908

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$SPLASH: splash10-00di-1009000100-0386addeac8f645ffe37
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  61.98 15 152
  68.99 3 33
  373.27 100 999
  374.27 29 287
  375.28 5 46
  405.31 5 52
  747.56 10 102
  748.56 6 60
//