MassBank Record: NU000357



 3beta,7beta,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: NU000357
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0099 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-ODBXGGFUSA-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: splash10-0aor-6100900020-0f6a9ac3e1482fd9734b PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 58.69 9174 28 61.68 62039 188 68.72 255123 775 69.72 3478 11 92.84 2344 7 112.85 47809 145 154.91 4956 15 157.06 2918 9 212.06 12889 39 255.23 12366 38 265.15 3942 12 283.27 7650 23 311.17 3118 9 325.19 3007 9 391.28 5932 18 405.26 4012 12 407.28 328949 999 408.28 92958 282 409.29 15232 46 429.26 3649 11 443.25 5918 18 485.28 4166 13 793.46 7664 23 794.47 4096 12 815.57 68717 209 816.57 35830 109 817.58 11649 35 837.56 4786 15 //