MassBank Record: NU000584



 3b,6a-(OH)2-5a-cholanic 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: NU000584
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic 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-97-120. 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$NAME: 3b,6a-(OH)2-5a-cholanic acid CH$NAME: 3b,6a-Dihydroxy-5a-cholan-24-oic Acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CC(O)CC2)O)[H] CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446914 CH$LINK: INCHIKEY DGABKXLVXPYZII-FIJOHTIXSA-N CH$LINK: LIPIDBANK BBA0030 CH$LINK: PUBCHEM CID:5283826
AC$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: splash10-0006-1009100000-379a72a9df883c537497 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 79.95 4 38 96.96 12 117 391.29 100 999 392.30 30 305 393.33 6 60 423.34 5 51 427.28 7 72 429.30 3 29 449.26 5 52 450.30 2 21 451.27 2 22 454.31 4 38 783.62 7 73 784.62 4 42 791.87 3 26 805.60 7 72 806.60 4 39 812.61 3 25 //