ACCESSION: MSBNK-Nihon_Univ-NU000708
RECORD_TITLE: 7-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
DATE: 2018.02.26
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-122-90. 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$NAME: 7-Oxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCCC4)C)C
CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-10-21(26)27)17-8-9-18-22-19(11-13-24(17,18)3)23(2)12-5-4-6-16(23)14-20(22)25/h15-19,22H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17-,18+,19+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447111
CH$LINK: INCHIKEY ZKGCEXPUCJDWMB-YNIOQRCUSA-N
CH$LINK: LIPIDBANK BBA0270
CH$LINK: PUBCHEM CID:5284023

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$SPLASH: splash10-01b9-9004000000-41a59db698a3d80c2305
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  60.97 3 31
  61.97 4 36
  68.98 100 999
  112.98 6 58
  373.27 43 431
  374.28 10 101
  375.31 2 20
  378.81 2 23
  415.27 4 36
  447.29 5 50
  755.14 3 28
  769.55 4 36
  770.55 2 21
  836.98 2 21
  842.56 3 28
  861.28 3 25
  882.32 2 22
  971.87 2 25
//