MassBank Record: NU000164



 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000164
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (2013.01.28)
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid CH$NAME: Isodeoxycholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0042 CH$LINK: INCHIKEY KXGVEGMKQFWNSR-OFYXWCICSA-N
AC$INSTRUMENT: JMS-T100LP, JEOL Ltd. AC$INSTRUMENT_TYPE: LC-ESI-TOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2 AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-002e-9055000000-86e27918217d05671638 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 63.90 3519 27 78.90 5927 45 79.90 130950 999 81.90 7112 54 82.91 6435 49 96.91 2383 18 98.91 53170 406 100.91 2535 19 298.94 125213 955 299.94 8482 65 300.94 6875 52 345.27 7969 61 347.29 3614 28 379.32 2610 20 391.28 73183 558 392.28 21059 161 393.29 3290 25 751.02 3411 26 //