MassBank Record: NU000674



 3,6-Dioxo-5b-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: NU000674
RECORD_TITLE: 3,6-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
DATE: 2018.03.01
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-115-120. 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$NAME: 3,6-Dioxo-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H36O4 CH$EXACT_MASS: 388.26136 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(=O)CC2)=O)[H] CH$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$LINK: CHEMSPIDER 83996 CH$LINK: INCHIKEY AWINBLVINXVKTE-FSILYXOFSA-N CH$LINK: LIPIDBANK BBA0134 CH$LINK: PUBCHEM CID:93044
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$SPLASH: splash10-000i-1009100000-6bc934e9318e34ce20c0 PK$NUM_PEAK: 14 PK$PEAK: m/z int. rel.int. 61.97 12 120 79.94 3 27 96.95 3 28 387.25 100 999 388.25 28 284 389.27 7 65 419.28 16 164 420.28 4 45 450.26 2 21 451.31 2 21 775.54 7 66 776.54 4 36 807.54 4 44 808.56 4 44 //