MassBank Record: NU000392



 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000392
RECORD_TITLE: 2b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-066r-9110600000-a30ef3ad5def56a56caa PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 62.01988 5.98 60 69.02898 100 999 69.51912 1.2345 12 85.00937 3.9201 39 112.99688 12.7837 128 154.97394 3.3037 33 212.06976 6.6722 67 213.07504 1.2949 13 255.22641 1.4415 14 298.94468 4.4366 44 407.28421 58.2476 582 408.28387 16.4435 164 409.28476 2.7242 27 461.28351 3.2422 32 462.29665 1.0016 10 815.56862 3.3764 34 816.56184 1.7563 18 837.54184 3.1773 32 838.54833 1.7807 18 //