MassBank Record: NU000411



 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000411
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -30 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 -30 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0059-9000200010-2633fa87bcf37fe5bd44 PK$NUM_PEAK: 128 PK$PEAK: m/z int. rel.int. 58.97921 15.1113 151 59.38238 0.1312 1 59.98315 0.295 3 61.95464 22.8604 228 62.48625 0.1959 2 63.96198 0.1475 1 68.96631 4.8351 48 73.00308 0.5274 5 74.98043 0.3703 4 78.89127 100 999 79.11557 0.3944 4 79.46133 0.3814 4 80.88978 99.8626 998 81.14476 0.5 5 81.48923 0.8733 9 81.59805 0.076 1 87.02062 1.4392 14 89.00256 3.1946 32 90.00849 0.0987 1 92.9074 0.2842 3 94.90839 0.1624 2 98.93063 0.2172 2 110.96172 0.3248 3 112.97164 12.9284 129 113.97817 0.2438 2 115.06454 0.8274 8 116.96209 0.1141 1 119.9347 0.1467 1 126.89443 1.1472 11 128.02735 0.2107 2 129.07317 0.1595 2 136.8653 0.779 8 138.86388 0.9887 10 140.86283 0.3158 3 143.09973 0.2549 3 157.11851 0.5502 5 160.84218 0.1344 1 160.91826 0.2506 3 163.89153 0.292 3 165.89109 0.4639 5 180.82699 0.9597 10 182.82117 1.9681 20 184.81911 0.8107 8 212.07947 0.5867 6 233.94345 0.113 1 255.24058 0.3045 3 297.16825 0.3559 4 311.17136 1.0346 10 312.17768 0.1028 1 325.19476 1.0485 10 326.19532 0.1581 2 339.21571 0.8157 8 340.21779 0.2235 2 391.28882 5.9023 59 392.06557 0.056 1 392.11168 0.0529 1 392.15585 0.0544 1 392.28799 2.2005 22 393.32045 0.3306 3 423.31547 0.3856 4 424.31366 0.1189 1 427.2666 7.3066 73 428.2727 2.1076 21 429.27787 2.4943 25 430.27909 0.5809 6 430.68331 0.0752 1 430.77043 0.061 1 437.29832 0.6199 6 438.32741 0.33 3 449.25892 0.2025 2 450.25191 0.0606 1 451.31459 2.4542 25 451.95357 0.0577 1 452.31578 0.7935 8 452.68038 0.1025 1 452.79113 0.0745 1 453.32691 0.0938 1 453.41508 0.0799 1 454.29921 2.3378 23 455.30523 0.7978 8 471.21469 15.7898 158 472.22874 4.633 46 473.21219 16.0578 160 474.22071 4.0257 40 476.25779 0.2737 3 477.28338 0.0836 1 479.40724 0.2641 3 480.36544 0.1015 1 481.33282 0.8168 8 482.34062 0.1223 1 482.51248 0.0575 1 485.26718 0.0763 1 487.24109 0.301 3 493.22565 0.4922 5 495.21629 0.4842 5 505.30136 0.6536 7 506.32122 0.2809 3 507.37351 0.446 4 549.4312 0.1481 1 587.45063 0.5039 5 587.94123 0.3743 4 588.43957 0.1855 2 605.42036 0.2307 2 647.55085 0.1993 2 675.57741 0.2201 2 703.49391 0.339 3 717.49893 0.2047 2 717.70947 0.0548 1 718.49555 0.089 1 731.53367 0.3703 4 732.53497 0.2044 2 783.59932 5.8335 58 784.60818 3.7428 37 819.57282 4.4518 44 820.58835 2.6082 26 821.56651 2.502 25 824.05583 0.1397 1 824.22704 0.0772 1 824.53579 0.1826 2 841.53238 0.1324 1 846.59062 0.6247 6 847.57177 0.5052 5 848.60519 0.2128 2 863.52679 8.1481 81 864.53943 4.7186 47 865.51783 19.2718 193 873.6107 0.1056 1 897.59043 0.1913 2 //