ACCESSION: MSBNK-Nihon_Univ-NU000652
RECORD_TITLE: 3-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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-111-60. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-02t9-9101000200-48229c83f906f87d0eca
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  61.98 33 333
  68.99 100 999
  112.98 22 219
  373.28 14 139
  374.28 3 30
  747.56 14 140
  748.56 9 85
  749.58 3 29
  779.63 2 20
  793.61 3 31
  794.62 4 36
//