MassBank Record: NU000713



 12-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000713
RECORD_TITLE: 12-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-123-90. 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$NAME: 12-Oxo-5a-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.2821 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCCC4)C)C CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18-,19+,20+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4447000 CH$LINK: INCHIKEY RVGVSOKFBAOUCH-XNOSPDIJSA-N CH$LINK: LIPIDBANK BBA0133 CH$LINK: PUBCHEM CID:5283912
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$SPLASH: splash10-00di-1009000000-c278bdcc38bf915c0c33 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 61.97 10 95 68.98 5 49 96.95 2 25 373.27 100 999 374.28 28 282 375.29 5 49 405.31 3 34 747.56 2 22 //