MassBank Record: NU000414



 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000414
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -120 V
DATE: 2016.01.19 (2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446907 CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N CH$LINK: LIPIDBANK BBA0023 CH$LINK: PUBCHEM CID:5283819
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: splash10-005c-9002000000-ff83a5cbd09b5e1ee1cb PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 61.95495 5.2819 53 78.8911 100 999 79.11033 0.6099 6 79.42661 0.0869 1 79.45461 0.3317 3 79.93101 0.3891 4 80.88962 99.6583 996 81.06167 0.1436 1 81.14346 0.4347 4 81.4896 0.4454 4 96.94073 0.3951 4 126.89354 0.9427 9 136.86662 0.1747 2 138.86832 0.1561 2 163.89297 0.1373 1 180.8251 0.6093 6 183.01063 3.2076 32 184.01993 0.4302 4 184.81914 0.3206 3 185.01009 0.2749 3 297.16814 0.2092 2 311.16668 0.78 8 325.19196 1.171 12 326.19858 0.1682 2 339.2099 0.9528 10 340.21263 0.1343 1 391.28216 39.3682 393 391.7209 0.1351 1 391.85942 0.4027 4 392.28677 13.0916 131 393.30943 2.3502 23 394.3242 0.2446 2 407.29468 0.2228 2 423.31818 1.4627 15 424.33004 0.4305 4 449.26075 0.4448 4 451.26423 0.2453 2 471.22741 0.9391 9 472.22806 0.2399 2 473.21938 0.9636 10 474.21977 0.1933 2 493.21574 0.6298 6 495.20411 0.695 7 496.22794 0.2333 2 783.60758 0.3467 3 784.60129 0.2039 2 805.58257 0.9656 10 806.59932 0.5928 6 863.53473 0.3823 4 864.55153 0.1782 2 865.5366 0.3671 4 866.53646 0.0723 1 //