MassBank Record: NU000581



 3b,6a-(OH)2-5a-cholanic 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: NU000581
RECORD_TITLE: 3b,6a-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -30 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-97-30. 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$NAME: 3b,6a-(OH)2-5a-cholanic acid CH$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 -30 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-001l-0007900600-19a90e986defaf42c6e0 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 89.53 2 24 90.03 10 97 213.09 2 23 391.29 100 999 392.31 32 316 397.85 5 46 423.35 3 35 427.28 30 300 429.30 12 121 437.30 21 206 438.34 7 73 441.99 4 41 451.32 3 35 454.32 6 61 460.84 4 35 463.74 7 70 481.33 41 409 482.36 18 177 587.47 6 56 587.96 5 53 604.42 8 82 783.61 70 697 784.62 37 373 795.09 4 36 805.63 4 44 821.69 4 44 835.41 3 30 845.13 3 32 980.28 4 40 991.37 4 38 998.62 5 50 //