MassBank Record: NU000137



 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000137
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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 -60 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$SPLASH: splash10-0a4i-9011000000-c6002462351cd3fe7548 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 58.95 670094 999 59.01 41995 63 59.17 4093 6 59.42 5757 9 59.45 1699 3 59.48 4602 7 59.95 19965 30 60.95 6587 10 61.92 3079 5 68.94 143765 214 72.95 2533 4 88.97 2591 4 96.91 4869 7 100.96 3035 5 112.95 39804 59 140.99 3284 5 154.95 13916 21 166.98 2445 4 212.06 21484 32 213.07 3035 5 216.99 4039 6 248.96 9202 14 253.22 2420 4 255.23 7996 12 283.26 3729 6 298.94 50487 75 299.94 3402 5 300.94 2978 4 391.29 136624 204 392.29 39088 58 393.30 6662 10 409.30 9580 14 410.30 2959 4 423.31 18053 27 424.32 5023 7 427.29 8214 12 428.29 2814 4 451.31 11051 16 452.32 3311 5 473.29 12125 18 474.29 3293 5 783.58 20065 30 784.59 10708 16 785.60 3342 5 805.57 4912 7 //