MassBank Record: NU000685



 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000685
RECORD_TITLE: 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 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-117-150. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-002r-2209211612-f9cede8721013556dfb3 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 61.97 9 86 69.02 11 111 79.94 16 160 96.95 7 73 119.04 13 129 183.01 31 315 277.38 5 51 325.24 5 51 343.26 6 58 380.22 6 63 387.25 100 999 388.25 24 241 413.34 7 65 423.24 5 52 460.14 9 93 489.40 6 60 499.50 6 58 514.28 5 53 522.75 6 57 553.21 6 56 601.12 5 55 667.47 6 60 687.70 9 91 713.49 11 114 749.86 11 113 764.44 10 101 775.53 31 308 776.54 17 171 797.49 13 128 798.53 8 78 812.50 5 50 870.64 6 61 890.30 7 71 901.77 18 177 904.95 6 63 947.28 6 64 949.62 5 52 957.80 6 58 //