MassBank Record: NU000659



 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000659
RECORD_TITLE: 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -120 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-112-120. 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 -120 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-00di-0009000000-323d37ced1fd7a4f9b28 PK$NUM_PEAK: 8 PK$PEAK: m/z int. rel.int. 61.98 5 53 96.96 2 22 373.27 100 999 374.27 31 306 375.28 5 46 405.31 4 42 747.56 5 50 748.57 3 32 //