MassBank Record: NU000669



 12-Oxo-5b-cholan-24-ic 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: NU000669
RECORD_TITLE: 12-Oxo-5b-cholan-24-ic 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-114-120. 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$NAME: 12-Oxo-5b-cholan-24-ic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.28210 CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCCC4)C)C CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446999 CH$LINK: INCHIKEY RVGVSOKFBAOUCH-LDTZHDHYSA-N CH$LINK: LIPIDBANK BBA0132 CH$LINK: PUBCHEM CID:5283911
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$SPLASH: splash10-004i-3109000000-f466da6efe420f8388df PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 61.98 66 664 79.95 10 104 96.96 20 203 183.01 37 367 227.21 6 64 311.17 7 74 325.19 9 89 329.29 17 173 331.31 6 62 339.23 10 98 349.04 5 53 373.27 43 432 374.28 7 72 375.28 100 999 376.30 26 258 395.28 8 79 411.27 6 59 443.34 5 53 530.35 6 56 680.42 6 63 //