MassBank Record: NU000480



 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000480
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V
DATE: 2016.01.19 (2015.02.04)
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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446911 CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N CH$LINK: LIPIDBANK BBA0027
AC$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0007-4479710020-94b09b2f21b1eedf6e18 PK$NUM_PEAK: 127 PK$PEAK: m/z int. rel.int. 63.10738 11.3782 114 64.10409 8.1593 82 64.75668 0.7446 7 73.13063 2.7548 28 79.06854 32.1746 321 80.06603 2.8183 28 81.02276 3.8417 38 82.77647 1.2196 12 85.12611 2.3323 23 88.08045 0.6449 6 88.38825 0.4897 5 89.11804 1.5481 15 89.74553 0.5411 5 93.12116 0.9562 10 95.15052 0.4858 5 100.07682 0.9253 9 113.04493 29.78 298 113.68994 0.6543 7 114.04968 0.9871 10 146.66653 0.7919 8 147.11944 0.6211 6 149.03112 0.6541 7 154.99787 15.3254 153 155.49416 0.6112 6 156.00231 0.6288 6 164.59987 1.0029 10 167.01138 14.7204 147 168.00912 0.3524 4 169.00371 0.5388 5 170.95997 0.4072 4 173.02444 1.4628 15 180.98847 0.9201 9 181.97769 1.8977 19 183.02093 2.0093 20 187.00981 6.5092 65 191.71876 0.6364 6 204.98422 1.1398 11 210.98709 1.836 18 226.99465 1.8974 19 245.64664 0.5724 6 246.0915 0.7526 8 248.95822 100 999 249.96543 5.8587 59 250.97332 1.4161 14 261.05646 0.6376 6 281.23212 1.7454 17 302.96732 2.6236 26 330.96271 0.945 9 346.97309 0.8386 8 384.93912 17.3877 174 385.94014 1.3385 13 387.25953 1.4739 15 389.26659 1.6734 17 391.28287 88.568 885 392.29119 26.8169 268 393.2934 5.8426 58 395.27237 0.5875 6 400.97211 0.9505 9 407.24095 0.9898 10 408.22429 0.4425 4 409.23579 32.3428 323 410.2402 9.2915 93 411.25296 22.3429 223 412.25635 5.6716 57 413.26903 1.2212 12 414.27282 1.1988 12 418.06661 0.457 5 423.31507 7.0919 71 424.31548 1.7195 17 425.29461 2.033 20 433.27576 3.8281 38 438.94807 6.9379 69 439.94276 0.4395 4 451.23284 4.1101 41 453.24627 3.735 37 454.24981 1.1605 12 455.26378 1.1648 12 463.24422 5.4119 54 465.26334 1.4896 15 473.24826 0.7785 8 485.28916 1.3095 13 486.28549 1.2855 13 499.23229 1.0229 10 505.25756 2.2238 22 519.27675 1.151 11 520.9134 12.0906 121 521.92546 1.2339 12 527.26865 3.5932 36 563.27856 0.7309 7 571.27429 1.6076 16 573.26996 0.6652 7 574.92934 2.4493 24 581.27277 1.8809 19 625.3485 0.7273 7 629.28495 1.2306 12 649.52982 1.2142 12 652.27109 0.5241 5 656.89853 2.1104 21 677.55825 1.1775 12 710.9135 1.0093 10 713.28884 0.559 6 729.55857 0.9483 9 792.87087 0.5864 6 799.22888 2.2989 23 801.26382 0.8463 8 802.3441 0.663 7 805.56466 16.6102 166 806.57228 9.8064 98 807.56878 3.0519 30 808.57233 0.6611 7 821.47318 0.4132 4 825.53599 1.4178 14 828.54091 1.5479 15 829.54127 0.6424 6 839.2516 0.6824 7 847.52623 0.9229 9 849.53442 0.8998 9 853.22938 1.0027 10 881.54998 2.1072 21 882.55051 1.2339 12 891.19504 0.7459 7 935.16817 1.3867 14 947.47286 0.5946 6 973.03024 0.8993 9 985.4685 1.0191 10 987.27666 0.6039 6 989.51877 0.5428 5 //