MassBank Record: NU000727



 3,12-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: NU000727
RECORD_TITLE: 3,12-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-126-60. 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$NAME: 3,12-Dioxo-5a-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H36O4 CH$EXACT_MASS: 388.26135 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(=O)C4)C)C CH$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$LINK: CHEMSPIDER 4447003 CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZSZPYHQRSA-N CH$LINK: LIPIDBANK BBA00139 CH$LINK: PUBCHEM CID:5283915
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$SPLASH: splash10-00kr-9005100300-2ffebe4aa9e431f7fffc PK$NUM_PEAK: 29 PK$PEAK: m/z int. rel.int. 61.97 20 197 68.98 100 999 87.00 3 30 89.01 76 759 90.01 2 22 93.03 6 60 96.95 13 131 112.98 11 108 128.03 3 27 212.08 3 27 255.24 3 34 265.15 5 51 309.18 2 24 311.18 5 46 325.19 4 41 339.21 3 34 387.25 91 909 388.25 26 255 389.28 5 47 419.28 11 112 420.29 6 62 423.24 4 41 425.24 2 23 499.27 2 23 775.52 45 445 776.53 25 248 777.53 10 99 807.55 7 74 808.56 5 49 //