MassBank Record: NU000146



 3beta,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: NU000146
RECORD_TITLE: 3beta,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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 -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$SPLASH: splash10-0a4i-9100000000-2e57f73af8adb8a3794c PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 58.96 1182361 999 59.22 654 1 59.24 692 1 59.42 40935 35 59.84 21123 18 59.95 48937 41 60.95 12264 10 68.94 27015 23 88.97 5210 4 90.99 2423 2 96.91 2659 2 112.95 139584 118 113.95 3132 3 119.00 37835 32 140.99 33562 28 156.97 2732 2 194.98 9011 8 212.06 17045 14 216.99 3904 3 226.97 17630 15 248.95 17621 15 255.23 3984 3 298.94 25771 22 384.94 2720 2 391.28 22007 19 392.29 6938 6 445.18 3653 3 451.30 81381 69 452.31 24182 20 453.31 4225 4 456.22 2833 2 473.28 6844 6 783.58 7514 6 784.58 3882 3 //