MassBank Record: NU000434



 3b,4b,12a-Trihydroxy-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: NU000434
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (2015.02.03)
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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-21(27)28)15-7-8-16-14-5-6-17-22(29)19(25)10-11-23(17,2)18(14)12-20(26)24(15,16)3/h13-20,22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14+,15-,16+,17-,18+,19+,20+,22-,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446952 CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N CH$LINK: LIPIDBANK BBA0078 CH$LINK: PUBCHEM 5283864
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: splash10-0a4i-1003900010-a948a391a5d54ef4eb99 PK$NUM_PEAK: 180 PK$PEAK: m/z int. rel.int. 57.24975 0.6417 6 59.22374 0.3528 4 62.19027 2.0065 20 63.16246 0.613 6 64.15939 0.6855 7 65.16491 0.1469 1 69.21763 8.856 88 70.21833 0.3586 4 71.22831 0.1422 1 73.20321 0.123 1 79.1197 6.3668 64 79.26385 0.1844 2 80.11665 0.9233 9 81.07327 0.5749 6 81.18929 0.0682 1 81.22668 0.1176 1 83.20176 0.1206 1 85.17678 0.2938 3 89.16615 0.4324 4 96.08058 0.1229 1 97.08753 1.0786 11 99.12984 1.0503 10 105.18596 0.516 5 109.17324 0.1364 1 111.1862 0.1209 1 113.08841 4.7888 48 114.09168 0.1426 1 119.14639 0.1441 1 123.17248 2.0944 21 124.17654 0.1627 2 125.18611 0.1402 1 127.08991 0.2595 3 129.10454 0.1579 2 130.05997 0.1903 2 143.0896 0.5046 5 153.09534 0.3162 3 155.03929 0.2642 3 157.07291 0.3137 3 167.04838 0.4813 5 181.0231 0.6923 7 183.05854 2.1824 22 184.06699 0.401 4 185.05749 0.1273 1 197.07032 0.216 2 205.19522 0.8655 9 206.19781 0.1303 1 207.2099 0.6224 6 211.02947 0.223 2 217.19516 0.1768 2 221.21943 0.1741 2 225.04466 0.1981 2 233.19856 0.2281 2 248.98629 2.251 22 249.98919 0.1177 1 250.17525 0.1899 2 255.25928 0.3618 4 281.26633 0.1782 2 283.28636 0.2592 3 287.26129 0.2797 3 293.24609 0.3538 4 297.23427 0.3957 4 299.25742 0.2124 2 309.24285 1.0833 11 310.2478 0.3066 3 311.25043 2.0902 21 312.2563 0.5151 5 313.26576 1.0373 10 314.27205 0.2513 3 315.27459 0.6493 6 316.27916 0.1357 1 323.24887 0.2713 3 325.2645 4.7117 47 326.26534 1.2049 12 327.27575 5.2413 52 328.28124 1.3457 13 329.2771 0.6384 6 330.27713 0.1301 1 331.28219 0.2017 2 333.29043 0.1594 2 335.25842 0.1984 2 337.22725 0.1526 2 339.21894 0.6915 7 340.22274 0.1926 2 341.26037 1.7654 18 342.2618 0.5431 5 343.27181 10.3029 103 344.27576 2.5558 26 345.29359 1.8424 18 346.29061 0.4021 4 347.2992 0.2079 2 353.25933 0.885 9 354.26113 0.222 2 357.28363 0.1914 2 359.29952 3.2141 32 360.30151 0.9222 9 361.28031 3.4132 34 362.28394 0.9507 9 363.29829 3.485 35 364.3053 0.972 10 365.31023 0.236 2 369.25486 0.3526 4 371.2674 1.7187 17 372.2769 0.5133 5 373.27835 0.1554 2 375.29501 0.1899 2 377.31439 0.4265 4 387.26145 0.2092 2 389.27778 1.3364 13 390.28299 0.3531 4 391.29215 0.3564 4 392.28643 0.1718 2 393.31011 0.7878 8 394.28036 0.5665 6 395.31243 1.8041 18 396.31998 0.6323 6 397.24399 0.3703 4 403.28513 0.1197 1 405.26855 1.0222 10 406.27101 0.2206 2 407.27683 100 999 408.2807 28.2311 282 408.87385 0.0674 1 409.28351 5.445 54 410.29564 0.5994 6 411.2789 0.0723 1 421.18713 0.0743 1 421.27741 0.2059 2 425.23303 2.0821 21 426.23154 0.5901 6 427.24564 1.0839 11 428.25722 0.2931 3 429.25878 5.2199 52 430.26627 1.4387 14 431.27375 0.3813 4 449.24391 0.4478 4 450.27263 0.2204 2 461.2789 1.1386 11 462.29498 0.3434 3 465.23386 0.4659 5 467.24092 0.2182 2 475.25819 2.526 25 476.26433 0.8496 8 477.27182 0.1726 2 481.25289 0.1989 2 489.27452 0.4578 5 490.28949 0.1779 2 492.25172 0.1963 2 497.24554 0.8127 8 498.26031 0.2305 2 499.15578 0.523 5 505.27234 0.4032 4 511.25785 0.2298 2 517.21828 0.1955 2 519.27959 0.4559 5 521.27372 0.2779 3 527.20643 0.2775 3 543.23751 0.811 8 544.24369 0.3149 3 565.22992 0.3629 4 583.29309 0.3062 3 633.20883 0.1797 2 685.47996 0.2252 2 815.54576 0.4723 5 816.52952 0.2635 3 837.51026 14.8717 149 838.51111 8.0809 81 839.52599 2.8202 28 840.52773 0.8856 9 841.52001 0.2586 3 859.50521 1.834 18 860.49923 0.974 10 861.51191 0.3282 3 881.48208 0.4163 4 882.49056 0.269 3 905.52493 0.5264 5 906.52225 0.3127 3 927.49345 0.3952 4 928.48808 0.2071 2 949.49407 0.2399 2 973.50092 0.2557 3 //