MassBank Record: NU000138



 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000138
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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 -90 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$SPLASH: splash10-0006-3019200000-ea110fedbf1f6303d939 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 58.95 26326 192 60.92 6084 44 68.94 33164 242 79.90 2114 15 96.91 3433 25 112.95 8639 63 154.95 4490 33 212.07 4739 35 248.96 7974 58 255.23 4255 31 283.26 2936 21 298.94 16973 124 391.29 137180 999 392.29 38946 284 393.29 6511 47 409.30 9481 69 410.30 2889 21 423.31 17063 124 424.32 5267 38 427.29 4799 35 473.29 11277 82 474.29 3393 25 783.58 8141 59 784.59 4627 34 805.57 4862 35 //