MassBank Record: NU000478



 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000478
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00kf-7229200000-d589b94c11b87cbd8515 PK$NUM_PEAK: 193 PK$PEAK: m/z int. rel.int. 51.19872 0.6784 7 58.13304 0.1556 2 59.16856 0.2501 2 60.11756 0.1098 1 61.1357 10.4472 104 62.1342 11.0868 111 63.18865 0.2464 2 64.10419 1.6446 16 65.10981 1.8863 19 69.1255 66.441 664 69.28329 0.0984 1 69.35743 0.1842 2 69.6495 0.0593 1 69.69455 0.2698 3 70.12825 0.8172 8 73.12897 2.9233 29 77.07324 0.1403 1 79.06861 6.9952 70 80.066 0.4104 4 81.02368 0.4133 4 83.15179 0.1525 2 85.12481 1.1553 12 87.10257 0.2889 3 89.11567 0.3562 4 92.13782 0.3606 4 93.11915 1.9333 19 96.03353 0.1534 2 97.04053 0.5999 6 99.08333 0.2959 3 100.07886 0.1542 2 105.10186 0.1594 2 111.04279 0.1465 1 113.04478 13.5184 135 113.24084 0.0597 1 113.31059 0.0805 1 114.04899 0.3275 3 115.04729 0.0781 1 116.05345 0.2349 2 119.04658 0.2257 2 125.04849 0.5419 5 129.06033 0.328 3 131.04629 0.1489 1 136.08062 0.3906 4 141.03578 1.3874 14 143.06303 0.5581 6 146.12782 0.3801 4 148.14042 0.48 5 153.05868 0.5912 6 154.99759 8.4676 85 156.03272 0.6543 7 157.1445 0.1603 2 163.13098 0.1675 2 167.01207 2.9172 29 168.01417 0.1024 1 169.0087 0.1382 1 170.96321 0.1169 1 173.02352 0.3671 4 180.9873 0.2275 2 181.98095 0.2965 3 187.01139 2.7986 28 195.03339 0.1579 2 196.97214 0.1375 1 197.97022 0.3971 4 199.03019 0.3787 4 199.17573 0.2788 3 204.98108 0.1586 2 205.16653 0.9461 9 206.16764 0.1233 1 210.99284 0.311 3 212.07751 4.112 41 213.0833 0.5992 6 214.07858 0.196 2 219.17842 0.686 7 220.16579 0.1824 2 225.00212 0.2731 3 227.20319 1.0835 11 228.20784 0.2231 2 233.1535 0.1249 1 235.03667 0.1471 1 241.21813 0.9323 9 242.2232 0.207 2 247.05021 0.232 2 248.95886 16.6685 167 249.96581 0.8324 8 251.0058 0.3044 3 253.21532 0.5684 6 255.23316 4.7126 47 256.23272 0.8089 8 257.23829 0.1522 2 269.24685 0.7203 7 270.24934 0.1364 1 281.24847 0.8024 8 283.26265 1.9415 19 284.27245 0.4171 4 290.95091 0.2414 2 295.23195 0.1452 1 297.2302 0.4003 4 302.97122 0.2856 3 309.2473 0.3873 4 311.17077 0.1217 1 311.29019 0.12 1 325.19754 0.3248 3 330.9803 0.159 2 339.20246 0.2285 2 341.2698 0.187 2 348.05905 0.109 1 380.98247 0.2177 2 384.93986 2.4612 25 385.93972 0.1001 1 389.26508 0.1563 2 391.28306 100 999 391.80238 0.4471 4 392.28758 28.2197 282 393.29581 5.0571 51 394.2989 0.5592 6 395.29151 0.1621 2 409.24441 0.4751 5 411.25425 4.2792 43 412.2552 0.9844 10 413.27052 0.4773 5 423.31337 7.5839 76 424.31431 2.2776 23 425.32837 0.3982 4 426.92854 0.1808 2 430.97367 0.2082 2 433.27674 1.9677 20 434.28359 0.609 6 435.26726 0.1928 2 438.94594 1.3349 13 445.29767 2.4367 24 446.30644 0.6793 7 447.31725 0.1786 2 449.24674 0.4217 4 450.28096 0.228 2 451.25178 0.2606 3 455.2516 0.1712 2 459.28011 0.5384 5 460.27876 0.4151 4 461.28027 0.1261 1 463.26557 0.2691 3 465.28582 0.1703 2 467.28367 1.1217 11 468.2938 0.3053 3 471.25639 0.2447 2 473.29241 0.1866 2 476.27186 0.2154 2 477.32367 0.3512 4 480.97478 0.2309 2 481.25543 0.2235 2 485.28834 0.2008 2 487.29803 0.1719 2 489.29341 0.3496 3 492.96067 0.2954 3 499.30667 0.5384 5 500.31711 0.1879 2 503.30345 0.4576 5 520.91508 2.0614 21 521.91898 0.2105 2 527.26726 2.2881 23 528.2657 0.7763 8 529.29004 0.2368 2 530.98062 0.1687 2 549.25333 0.4091 4 550.25868 0.0808 1 553.31405 0.4191 4 567.31459 0.3314 3 574.9326 0.5188 5 580.96974 0.2349 2 581.28227 0.6289 6 582.27805 0.1778 2 628.9455 0.1413 1 630.98646 0.2162 2 635.28795 0.4549 5 656.90671 0.4415 4 663.2469 0.253 3 669.52516 0.2498 2 710.91255 0.1839 2 717.26046 0.4496 4 783.58792 0.615 6 784.58284 0.3257 3 799.22477 0.2578 3 805.568 2.581 26 806.57166 1.5666 16 807.57663 0.4931 5 827.54565 0.3066 3 828.55766 0.2017 2 859.56194 0.4234 4 860.57723 0.2313 2 925.53915 0.4027 4 926.54506 0.2485 2 941.53753 0.3719 4 942.53848 0.2647 3 947.4974 0.1723 2 //