MassBank Record: NU000719



 3,6-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000719
RECORD_TITLE: 3,6-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 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-124-120. 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$NAME: 3,6-Dioxo-5a-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H36O4 CH$EXACT_MASS: 388.26135 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(=O)C4)C)C CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14,16-20H,4-13H2,1-3H3,(H,27,28)/t14-,16+,17-,18+,19+,20-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4447001 CH$LINK: INCHIKEY AWINBLVINXVKTE-DLKBGQMWSA-N CH$LINK: LIPIDBANK BBA0135 CH$LINK: PUBCHEM CID:5283913
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$SPLASH: splash10-000i-0009100000-df322c05ecdd88d07a05 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 61.97 4 37 79.94 3 32 96.95 4 42 183.01 5 46 325.20 2 21 385.24 4 37 387.25 100 999 388.25 28 279 389.27 5 50 419.28 17 167 420.28 5 53 423.23 4 36 775.53 8 76 776.54 4 45 807.54 2 20 811.51 3 26 //