MassBank Record: NU000585



 3b,6a-(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: NU000585
RECORD_TITLE: 3b,6a-(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-97-150. 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$NAME: 3b,6a-(OH)2-5a-cholanic acid CH$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 -150 V AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000
PK$SPLASH: splash10-0006-7009614312-27ecb448a510bc593fc3 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 61.98 59 585 79.95 25 249 96.96 27 270 391.29 100 999 392.31 31 312 400.03 17 168 411.14 15 148 427.28 27 269 449.26 12 118 454.31 16 155 489.51 12 116 504.49 15 147 512.24 11 107 636.24 11 110 653.32 11 108 667.11 12 120 674.72 14 141 682.19 11 110 687.00 10 101 713.63 13 130 720.35 11 111 752.12 11 108 783.62 17 173 805.60 16 159 863.60 11 112 908.02 16 162 957.29 11 114 978.43 13 132 //