MassBank Record: NU000534



 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 V; Negative; In-suorce decay 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000534
RECORD_TITLE: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Orifice voltage -120 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$NAME: 3b,6a,12a-Trihydroxy-5b-cholan-24-oic acid CH$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$LINK: CHEMSPIDER 4446955 CH$LINK: INCHIKEY GCAHOAMXTYBLNZ-GSQHVTSPSA-N CH$LINK: LIPIDBANK BBA0082 CH$LINK: PUBCHEM 5283867
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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-1002900010-f5c18c4f56cd83c803f0 PK$NUM_PEAK: 61 PK$PEAK: m/z int. rel.int. 62.45483 3 30 63.42357 1 10 69.41092 3 30 79.30791 20 200 81.25469 2 20 89.31752 1 10 97.21427 1 10 113.17214 4 40 127.04809 3 30 153.11449 1 10 155.05251 1 10 167.0548 2 20 193.18959 1 10 221.2052 1 10 248.96492 13 130 249.97266 1 10 251.20668 1 10 325.25814 2 20 327.27222 2 20 341.25649 1 10 343.27163 4 40 344.2768 1 10 345.28417 21 210 346.29092 6 60 347.29923 1 10 353.25957 2 20 359.30046 1 10 361.28673 1 10 371.27427 1 10 375.30304 1 10 377.31957 2 20 384.94937 1 10 389.28454 2 20 405.28022 2 20 407.28888 100 999 408.29275 28 280 409.29651 6 60 410.2983 1 10 425.24963 1 10 427.26098 2 20 428.26996 1 10 429.27571 7 70 430.27831 2 20 449.30806 2 20 451.32259 1 10 461.30479 2 20 462.31073 1 10 465.25822 2 20 467.26578 1 10 519.31516 1 10 543.27277 1 10 583.32841 1 10 797.57414 2 20 798.578 1 10 837.54981 14 140 838.55114 8 80 839.5576 3 30 840.57313 1 10 859.53302 2 20 860.535 1 10 881.51965 1 10 //