MassBank Record: NU000717



 3,6-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000717
RECORD_TITLE: 3,6-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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-124-60. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-0170-9103200310-06f9edfc1ae45d69954a PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 61.97 18 181 68.98 100 999 89.01 39 392 93.03 5 50 96.95 9 87 112.98 24 243 128.03 3 33 311.18 3 33 325.20 3 33 387.25 47 467 388.26 13 132 419.28 15 150 420.29 4 38 423.23 15 152 424.25 5 53 425.23 6 63 775.53 38 381 776.53 21 213 777.53 8 80 807.54 18 178 808.56 11 106 839.58 3 33 //