MassBank Record: NU000569



 (5a,6b)-6-Hydroxycholan-24-oic 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: NU000569
RECORD_TITLE: (5a,6b)-6-Hydroxycholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -120 V
DATE: 2018.02.20
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-94-120. 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$NAME: (5a,6b)-6-Hydroxycholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O3 CH$EXACT_MASS: 376.29775 CH$SMILES: O=C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@H]4CCCC[C@]4(C)[C@H]3CC[C@]12C CH$IUPAC: InChI=1S/C24H40O3/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/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,21-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446895 CH$LINK: INCHIKEY AOZMFMMOEOBOTA-YULDWDGFSA-N CH$LINK: LIPIDBANK BBA0010 CH$LINK: PUBCHEM CID:5283807
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$SPLASH: splash10-004i-0009000100-715552d3146f6d99e726 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 61.99 11 105 183.01 12 124 311.17 3 31 325.19 5 51 339.20 5 47 375.28 100 999 376.29 31 308 377.30 4 38 407.32 3 30 487.32 2 24 493.18 3 32 496.14 5 45 596.56 3 28 751.60 2 21 773.55 8 78 774.57 5 53 791.62 2 23 804.45 2 21 831.51 6 62 876.78 3 26 910.57 4 37 916.55 4 43 943.90 3 28 //