ACCESSION: MSBNK-Nihon_Univ-NU000653
RECORD_TITLE: 3-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-111-90. 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$NAME: 3-Oxo-5b-cholan-24-oic Acid
CH$NAME: 3-Oxo-5b-cholanic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.28210
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CCC(C3(C)2)([H])CC(=O)CC2)[H]
CH$IUPAC: InChI=1S/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446994
CH$LINK: INCHIKEY KIQFUORWRVZTHT-OPTMKGCMSA-N
CH$LINK: LIPIDBANK BBA0127
CH$LINK: PUBCHEM CID:5283906

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$SPLASH: splash10-0229-6009100100-1558fa827949424854dd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  61.98 73 725
  68.99 23 233
  311.17 5 46
  325.20 5 50
  373.27 100 999
  374.28 23 226
  375.30 5 48
  405.31 9 94
  419.32 6 63
  451.37 5 49
  462.37 5 47
  731.60 5 50
  747.57 7 72
  748.57 5 46
  763.64 5 49
//