MassBank Record: NU000407



 3b,4a-Dihydroxy-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: NU000407
RECORD_TITLE: 3b,4a-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (2014.12.15)
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

CH$NAME: 3b,4a-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: O=C(O)CC[C@@H](C)C1CCC2C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3CC[C@]12C CH$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$LINK: INCHIKEY LKUNZSUKADSCME-RMUKQWOFSA-N
AC$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$SPLASH: splash10-003r-9000000100-dfdd6aeba1352365e0f1 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 58.97947 2.8053 28 61.95476 15.4626 154 63.96558 0.152 2 68.96615 9.4974 95 69.21293 0.3148 3 78.89125 100 999 79.11303 0.3878 4 79.4554 0.3857 4 80.8898 98.9932 989 81.14435 0.2939 3 81.48739 0.6973 7 87.02211 0.2486 2 89.00411 0.4995 5 110.96571 0.0981 1 112.97386 0.9359 9 126.8946 0.9655 10 130.97918 0.1222 1 136.86702 0.3998 4 138.86342 0.2444 2 157.12281 0.3711 4 180.82725 1.888 19 182.82118 2.4411 24 184.81904 0.891 9 212.07827 0.7441 7 227.19961 0.2177 2 230.99396 0.1806 2 239.06918 0.1183 1 255.2407 0.479 5 255.37657 0.0831 1 265.15219 0.4509 5 283.27106 0.2124 2 297.16202 0.2478 2 309.1827 0.1419 1 311.16572 0.4773 5 311.31661 0.0515 1 311.36647 0.11 1 325.19401 0.6018 6 330.99518 0.2336 2 339.21294 0.4753 5 380.99123 0.2977 3 391.28488 15.6059 156 392.28873 5.3901 54 393.70389 0.054 1 393.87172 0.1128 1 423.31908 1.5158 15 424.32704 0.455 5 425.33097 0.1056 1 427.27219 2.0118 20 428.27537 0.6456 6 429.28494 0.6782 7 449.25785 0.6336 6 450.26753 0.3083 3 451.26838 0.3819 4 471.22628 1.2511 12 472.23026 0.4033 4 473.2245 1.236 12 474.22729 0.3731 4 476.28263 0.2503 3 493.21596 1.4841 15 494.21704 0.2293 2 495.20245 1.1151 11 496.2243 0.2965 3 553.1817 0.1948 2 597.10794 0.2096 2 783.59185 17.9632 179 784.59686 10.6694 107 785.59629 4.2596 43 788.45354 0.2008 2 788.81374 0.0933 1 805.57598 0.609 6 806.58161 0.2723 3 863.52695 0.2491 2 865.52104 0.2651 3 909.5051 0.1794 2 //