MassBank Record: NU000537



 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000537
RECORD_TITLE: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -60 V; Negative; In-suorce decay
DATE: 2016.01.15
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
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.
COMMENT: [Mass_spectrometry] Sampling interval 1 Hz
COMMENT: In-suorce decay

CH$NAME: 3b,6b,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-22(28)29)16-5-6-17-15-11-20(26)19-10-14(25)8-9-23(19,2)18(15)12-21(27)24(16,17)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19+,20-,21+,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446956 CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-AKWKSDJWSA-N CH$LINK: LIPIDBANK BBA0083 CH$LINK: PUBCHEM 5283868
AC$INSTRUMENT: JMS-T100LP, JEOL AC$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: ION_GUIDE_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1000 AC$MASS_SPECTROMETRY: NEBULIZER N2 AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: ORIFICE_TEMP 80 C AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-014i-9100100000-36762033d6d6dd02bbf7 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 59.50396 3 30 61.46182 2 20 62.45513 3 30 69.41173 100 999 69.94375 1 10 70.40708 2 20 73.39446 2 20 79.30794 4 40 81.25443 1 10 113.1719 12 120 125.14866 2 20 127.04774 1 10 153.11326 2 20 155.05064 6 60 187.03758 1 10 248.96608 4 40 255.23967 1 10 407.29002 14 140 408.29509 4 40 //