MassBank Record: NU000660



 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000660
RECORD_TITLE: 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -150 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-112-150. 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 -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-00di-0009000300-a98d576f41c8b0ae8ef2 PK$NUM_PEAK: 26 PK$PEAK: m/z int. rel.int. 61.98 4 38 79.95 5 46 96.96 3 34 183.01 4 35 373.27 100 999 374.27 20 199 375.29 5 49 405.31 4 37 409.25 3 34 436.29 6 62 507.15 3 31 585.48 3 29 613.18 2 20 715.40 5 48 733.61 4 37 747.56 23 232 748.56 14 144 763.57 3 32 769.56 6 59 811.59 2 23 836.02 3 25 856.68 2 20 890.40 2 20 911.70 4 42 961.59 2 22 975.59 2 21 //