MassBank Record: NU000149



 3beta,7beta-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: NU000149
RECORD_TITLE: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V
DATE: 2016.01.19 (2013.02.14)
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$NAME: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid CH$NAME: Isoursodeoxycholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[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 78919-26-3 CH$LINK: KEGG C17662 CH$LINK: LIPIDBANK BBA0035 CH$LINK: INCHIKEY RUDATBOHQWOJDD-DNMBCGTGSA-N
AC$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$FOCUSED_ION: PRECURSOR_M/Z 391.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-1009000000-a46e493886c2b8462188 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 63.90 3649 21 68.93 2484 14 79.90 13662 77 96.91 2741 15 98.91 4484 25 112.95 4287 24 226.97 5088 29 248.96 9194 52 298.94 11712 66 391.28 176968 999 392.29 50126 283 393.29 7890 45 423.31 8980 51 473.29 2889 16 805.57 4729 27 //