MassBank Record: NU000393



 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000393
RECORD_TITLE: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V
DATE: 2016.01.19 (Created 2014.12.05)
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

CH$NAME: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)16-7-8-17-15-6-5-14-10-19(25)20(26)12-23(14,2)18(15)11-21(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$LINK: CHEMSPIDER 4446950 CH$LINK: INCHIKEY JVRPXPQFLWKXPC-YCMFZLFGSA-N CH$LINK: LIPIDBANK BBA0076 CH$LINK: PUBCHEM 5283862
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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-1000900000-2a677cc90de2f3587807 PK$NUM_PEAK: 28 PK$PEAK: m/z int. rel.int. 61.02258 1.3935 14 62.02014 7.1998 72 63.99247 1.2391 12 65.00447 1.1594 12 69.02439 15.2527 152 78.98405 1.5733 16 80.93793 0.7878 8 85.04775 1.0282 10 93.04979 1.0836 11 98.97109 0.7623 8 112.99736 2.0037 20 212.07924 1.9577 20 255.23691 1.2415 12 283.26144 0.8869 9 298.94595 4.2822 43 361.26913 0.9798 10 407.28593 100 999 408.2856 28.6127 286 409.28649 4.7277 47 429.2685 2.6769 27 461.28546 5.4483 54 462.2986 1.6604 17 815.57206 2.0348 20 816.56528 1.1903 12 837.54536 6.1971 62 838.55186 3.4065 34 839.54188 1.0987 11 859.53399 0.9413 9 //