MassBank Record: NU000436



 3b,4a,12a-Trihydroxy-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: NU000436
RECORD_TITLE: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: O=C(O)CC[C@@H](C)C2CCC1C3CC[C@@H]4[C@H](O)[C@@H](O)CC[C@]4(C)C3C[C@H](O)[C@@]12C CH$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$LINK: INCHIKEY FRYVQXCDSBCDAU-UPASIMOQSA-N
AC$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0bt9-7500900020-d6df178e01d094f895e2 PK$NUM_PEAK: 203 PK$PEAK: m/z int. rel.int. 59.22493 49.0924 490 60.22607 1.0042 10 61.22541 0.3364 3 62.19173 4.2169 42 63.24699 0.2248 2 69.18063 38.9256 389 70.18352 0.5175 5 73.20577 3.2921 33 74.20589 0.1278 1 75.1798 44.8177 448 76.18319 1.2564 13 77.18191 0.354 4 79.08278 0.1055 1 81.0765 0.1731 2 85.17823 0.7827 8 87.19174 1.1779 12 89.16779 1.6477 16 91.17988 1.5612 16 93.17126 0.2146 2 97.09011 0.2693 3 99.13285 1.3851 14 101.18442 0.2341 2 111.08588 0.2873 3 113.09114 99.9538 999 113.29506 0.2206 2 113.32468 0.1121 1 113.36834 0.286 3 113.75694 1.0074 10 114.09436 2.2777 23 115.09591 0.6597 7 121.12727 0.157 2 125.09577 0.2507 3 127.09512 0.6351 6 129.11039 0.2415 2 137.11916 0.2626 3 141.0939 0.2219 2 143.18421 0.3183 3 145.09622 0.2645 3 151.12484 1.448 14 153.09978 3.0402 30 154.10356 0.1547 2 155.05182 0.3707 4 157.1895 0.5408 5 167.0539 1.0354 10 171.066 0.2622 3 171.19545 0.2497 2 181.03371 0.5769 6 195.04159 0.3316 3 199.21596 0.4014 4 205.19955 0.2298 2 211.0316 0.21 2 212.11467 5.2183 52 213.11879 0.7702 8 214.11532 0.2388 2 227.01516 0.5184 5 227.23595 0.9865 10 233.19197 0.3157 3 241.25441 0.5182 5 248.99303 2.8486 28 250.17935 0.36 4 253.24769 0.6055 6 255.26403 2.8967 29 256.26717 0.4815 5 269.28014 0.2542 3 279.26373 0.272 3 280.29323 0.2629 3 281.27902 0.6471 6 283.29359 1.5073 15 284.2956 0.3119 3 297.18219 0.374 4 311.18891 0.8275 8 325.2106 0.813 8 326.22281 0.2027 2 339.22618 0.5676 6 367.28671 1.1236 11 368.29669 0.2855 3 385.19824 0.2006 2 389.28909 1.7719 18 390.29951 0.4877 5 391.2978 0.1859 2 403.27 0.217 2 405.28111 0.8134 8 406.28669 0.1878 2 407.28847 100 999 408.29299 28.11 281 409.29585 5.1415 51 410.30761 0.5634 6 421.29353 1.0494 10 422.30876 0.2972 3 423.29759 0.2336 2 425.26237 0.8975 9 426.25905 0.1655 2 427.26176 0.3086 3 429.27883 0.6673 7 431.20144 0.3249 3 433.27079 0.4878 5 435.28839 2.4871 25 436.29725 0.7973 8 437.2919 0.1528 2 439.31649 0.3202 3 443.26334 0.6498 6 444.27836 0.179 2 445.25309 0.3527 4 449.29592 14.5429 145 450.30306 4.6891 47 451.30794 1.0111 10 452.29811 0.2401 2 453.29785 4.7233 47 454.30624 1.4711 15 455.31028 0.3784 4 457.27634 0.254 3 461.29544 0.4873 5 463.30356 0.1813 2 465.29047 1.6428 16 466.29814 0.5279 5 467.30381 1.8188 18 468.31077 0.5227 5 469.30871 0.123 1 471.29235 0.2565 3 473.26255 0.2693 3 475.2729 2.1699 22 476.27953 0.7735 8 477.30041 0.1702 2 479.34818 0.9851 10 480.36019 0.3736 4 481.31213 0.8557 9 482.31191 0.2648 3 487.27262 0.2182 2 489.29276 0.9827 10 490.29981 0.3279 3 491.31057 0.2357 2 495.30866 0.9079 9 496.32112 0.3039 3 497.306 0.4114 4 499.3266 1.7576 18 500.34043 0.5387 5 503.27009 2.6064 26 504.26607 0.6131 6 505.28612 1.5758 16 506.29498 0.4613 5 509.31811 0.2626 3 517.28094 0.4503 4 521.28174 2.3028 23 522.28141 0.6939 7 527.2892 0.334 3 531.29304 0.2677 3 535.29248 0.358 4 541.33701 0.2284 2 543.28368 0.8329 8 544.29428 0.2485 2 547.29233 0.3306 3 561.33069 0.2945 3 563.28107 0.7176 7 564.30196 0.2487 2 611.42108 0.7314 7 611.91696 0.5711 6 612.41326 0.2824 3 620.3554 0.45 4 621.36313 0.2093 2 663.50822 0.4129 4 688.54536 0.4359 4 689.54445 0.2835 3 691.55104 0.2794 3 793.46516 0.3731 4 794.46625 0.1939 2 797.54309 5.3907 54 798.55555 2.9596 30 799.54549 1.209 12 800.56729 0.3149 3 811.56899 0.2031 2 813.55307 0.27 3 815.55342 14.1455 141 816.55295 7.8308 78 817.5714 2.553 26 817.99597 0.0543 1 818.06346 0.0526 1 818.14806 0.1804 2 818.58271 0.7791 8 821.47693 0.1738 2 829.5782 1.1734 12 830.58791 0.6572 7 831.59345 0.2596 3 835.50538 0.1666 2 837.54382 4.2029 42 838.53957 2.3683 24 839.56198 1.6804 17 840.56026 0.7172 7 841.56092 0.2712 3 855.56367 0.4859 5 856.56099 0.2903 3 857.56986 3.4183 34 858.56723 2.0741 21 859.59226 0.8417 8 860.59669 0.2889 3 871.5949 0.2783 3 879.56475 0.8424 8 880.55737 0.4645 5 881.57148 0.2025 2 887.60913 0.237 2 895.5479 0.3662 4 896.5512 0.2128 2 899.58736 0.2593 3 935.55207 0.2219 2 //