MassBank Record: NU000590



 3b,6b-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000590
RECORD_TITLE: 3b,6b-(OH)2-5a-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 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-98-150. 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$NAME: 3b,6b-(OH)2-5a-cholanic acid CH$NAME: 3b,6b-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 197482 CH$LINK: INCHIKEY DGABKXLVXPYZII-VDMUPYQOSA-N CH$LINK: LIPIDBANK BBA0031 CH$LINK: PUBCHEM CID:227030
AC$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 -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-0006-5109420341-a69af84ab268fb77003c PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 61.98 49 487 62.20 6 59 79.95 20 198 80.91 8 78 119.05 6 55 119.94 6 64 183.01 14 136 391.28 100 999 392.29 29 294 427.26 24 244 429.28 9 94 439.68 10 98 449.24 10 100 454.30 11 114 476.28 5 54 525.92 7 66 542.45 6 57 572.16 6 55 575.91 8 76 592.85 5 54 648.43 5 55 718.47 7 72 740.07 6 63 748.87 10 96 783.59 15 148 784.60 10 95 803.68 5 53 805.57 16 163 806.57 10 101 817.77 5 52 832.72 11 108 841.77 5 51 845.99 5 51 898.14 8 83 906.21 6 56 981.49 6 64 987.55 6 57 //