MassBank Record: NU000352



 3beta,7alpha,12beta-Trihydroxy-5alpha-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: NU000352
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (2013.02.27)
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$NAME: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0095 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-HZYSRDACSA-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 407.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-014i-9310000000-7abb9b040139c7ecd262 PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 50.67 8541 11 60.67 19696 25 61.68 8153 10 68.72 787093 999 68.93 6949 9 69.22 18998 24 69.72 17255 22 72.74 22327 28 112.85 160034 203 113.85 3265 4 154.91 120327 153 155.91 2899 4 166.94 26865 34 186.97 19363 25 248.96 113951 145 249.96 5880 7 290.95 3956 5 384.94 31814 40 407.28 55225 70 408.28 15698 20 409.28 2538 3 520.91 55379 70 521.91 5038 6 543.26 9115 12 544.26 2981 4 656.89 21755 28 679.24 3479 4 792.87 16620 21 815.58 6884 9 816.58 3820 5 928.85 3715 5 //