MassBank Record: NU000701



 6-Oxo-5a-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: NU000701
RECORD_TITLE: 6-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 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-121-30. 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$NAME: 6-Oxo-5a-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H38O3 CH$EXACT_MASS: 374.2821 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCCC4)C)C CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446997 CH$LINK: INCHIKEY WIYCLWGXUJWTBW-CTICWCIZSA-N CH$LINK: LIPIDBANK BBA0130 CH$LINK: PUBCHEM CID:5283909
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$SPLASH: splash10-03di-8904700500-efc91a2adaa067165a7f PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 59.00 5 48 61.97 19 193 68.98 34 335 74.99 13 131 89.01 22 221 96.95 4 37 112.97 100 999 113.98 2 24 212.08 5 48 248.96 3 29 373.27 36 360 374.28 10 97 405.31 3 26 409.26 11 105 410.26 2 22 411.25 4 35 419.28 12 117 420.29 3 35 436.27 5 47 463.32 10 104 464.32 4 38 487.27 23 226 488.29 7 71 747.56 32 323 748.57 18 177 749.59 6 61 783.55 3 27 785.56 2 20 //