MassBank Record: NU000136



 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000136
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid CH$NAME: Ursodeoxycholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(CC(O)CC4)CC(C(C2([H])3)(C1([H])CCC2(C)C(C(C)CCC(O)=O)CC3)[H])O CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 CH$LINK: CAS 128-13-2 CH$LINK: KEGG C07880 CH$LINK: LIPIDBANK BBA0033 CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N
AC$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 -30 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9200000000-56bbdbde6951437dad54 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 58.96 1172760 999 59.22 697 1 59.24 811 1 59.42 40030 34 59.84 20718 18 59.95 60516 52 60.95 12379 11 68.94 42822 36 90.99 2776 2 96.91 2677 2 112.95 216015 184 113.95 4858 4 119.00 38035 32 140.99 49008 42 194.98 19267 16 212.06 15403 13 216.99 5726 5 223.01 4442 4 226.97 10311 9 248.95 38752 33 276.99 3155 3 330.96 3478 3 384.93 9545 8 520.91 4327 4 //