MassBank Record: NU000718



 3,6-Dioxo-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: NU000718
RECORD_TITLE: 3,6-Dioxo-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-124-90. 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$NAME: 3,6-Dioxo-5a-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-000i-1009100100-58e5cec3c303e4c3ff70 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 61.97 10 100 68.98 7 74 96.95 4 39 311.18 4 35 325.20 3 31 339.21 3 26 385.24 4 43 387.25 100 999 388.25 28 279 389.27 8 81 419.28 22 220 420.29 6 64 775.53 15 147 776.54 8 84 777.53 3 32 807.54 6 59 808.56 4 40 811.52 2 23 //