MassBank Record: NU000681



 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000681
RECORD_TITLE: 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
DATE: 2018.03.05
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-117-30. 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$NAME: 3,12-Dioxo-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H36O4 CH$EXACT_MASS: 388.26136 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4=O)([H])CCC(C3(C)2)([H])CC(=O)CC2)[H] CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17+,18-,19+,20+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 85057 CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZEZONBOOSA-N CH$LINK: LIPIDBANK BBA0138 CH$LINK: PUBCHEM CID:94248
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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-03di-6901110200-a221552852906f216b58 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 59.00 2 22 61.97 16 165 68.98 36 355 74.99 8 78 89.01 14 137 96.95 3 31 112.97 100 999 113.98 2 21 248.96 2 23 387.26 15 145 388.26 4 38 419.29 2 22 423.24 4 39 433.27 4 35 477.29 3 30 501.25 10 99 502.27 3 29 775.53 12 119 776.54 7 67 777.54 4 42 //