MassBank Record: NU000366



 1b,3a,7a-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: NU000366
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid CH$NAME: 1b,3a,7a-Trihydroxy-5b-cholanoic acid CH$NAME: 1b-Hydroxychenodeoxycholate CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.287994 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446934 CH$LINK: INCHIKEY GYUVAHWOVINGNE-YUTHQQRISA-N CH$LINK: LIPIDBANK BBA0058 CH$LINK: PUBCHEM 5283846
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: splash10-03di-5151933341-3c7944d94c3fd0bd70d3 PK$NUM_PEAK: 237 PK$PEAK: m/z int. rel.int. 59.38193 4.614 46 59.9834 1.1542 12 61.48645 1.0531 11 61.95445 16.7625 167 73.39399 0.8432 8 74.9787 69.5904 695 75.98287 0.8132 8 85.0048 6.2092 62 88.99738 33.2641 332 92.23013 0.8976 9 93.0132 1.766 18 98.98566 3.1427 31 112.96739 22.7477 227 115.06354 3.5535 35 129.00689 2.1242 21 153.18254 2.4271 24 169.7671 0.5353 5 170.38972 1.5135 15 171.12911 1.1451 11 173.00009 0.502 5 175.06055 0.7545 8 177.10182 2.2546 23 194.98354 2.6836 27 206.17581 0.6509 7 211.09619 0.6664 7 212.0735 100 999 213.07026 10.7984 108 214.06936 3.1203 31 216.74216 3.4095 34 219.27441 5.0693 51 221.04084 1.0687 11 227.19916 2.1786 22 230.98132 0.9843 10 239.04914 1.1493 11 245.96897 1.1976 12 256.21293 1.2723 13 265.02268 1.798 18 268.32369 1.8519 19 269.25125 2.1823 22 270.07386 1.7437 17 281.24751 1.6862 17 283.28718 0.8919 9 306.22015 1.6891 17 310.45262 1.0063 10 320.91272 2.049 20 324.56533 5.2531 52 330.97764 1.6034 16 332.05067 1.4946 15 334.0188 1.6928 17 344.9858 0.6741 7 347.55194 2.3221 23 354.05326 1.9748 20 357.05362 2.1407 21 363.10357 4.9884 50 369.01185 1.4827 15 381.78862 0.6842 7 383.28706 1.1294 11 391.3011 1.5666 16 394.29118 1.4407 14 402.83275 1.5664 16 407.28057 55.4195 554 408.28023 14.9516 149 409.28111 2.1158 21 412.65019 1.3807 14 413.38077 2.3795 24 415.92489 0.4131 4 416.5862 1.3557 14 423.37365 6.8171 68 429.26303 2.5268 25 430.26485 5.1788 52 439.2967 21.1273 211 440.32252 5.8244 58 443.23343 1.7828 18 446.24108 2.9777 30 447.96073 2.598 26 449.29637 23.9799 240 450.29627 8.8501 88 453.2901 5.6152 56 454.307 2.7147 27 461.4825 7.8667 79 466.28043 0.9163 9 467.29905 8.0211 80 470.2721 5.1991 52 472.63939 1.1192 11 474.62738 0.8633 9 475.25671 0.8893 9 477.04421 2.8433 28 478.7577 0.8489 8 481.32722 3.7067 37 485.29177 1.3026 13 490.30295 0.8856 9 492.3277 2.2237 22 495.32674 4.9838 50 497.30926 3.6587 37 503.30702 1.26 13 505.29218 5.4701 55 506.29949 2.1094 21 509.32742 3.6283 36 517.35222 7.0273 70 519.29771 0.8133 8 523.48277 2.7247 27 525.31817 2.3582 24 527.26503 4.5338 45 529.81219 2.0608 21 531.27823 1.5131 15 532.7599 1.2477 12 539.3229 1.5483 15 540.34986 1.4965 15 541.70694 3.5748 36 544.30245 2.3736 24 545.29285 2.2949 23 547.27635 2.6224 26 548.31085 0.9644 10 553.3039 2.3477 23 561.37336 17.1852 172 563.32991 2.2771 23 567.60419 1.2322 12 569.31842 4.59 46 573.30483 1.2977 13 578.31094 2.4248 24 579.3318 3.4675 35 581.56095 1.0308 10 583.08264 1.5658 16 583.82287 1.4558 15 585.70401 1.2795 13 591.07902 2.2735 23 593.37371 1.2582 13 594.99701 1.7656 18 604.23275 1.5039 15 611.45394 1.5764 16 611.90578 0.6282 6 615.27795 0.4319 4 619.04057 3.939 39 620.36093 3.1322 31 621.35946 1.3813 14 632.41118 1.745 17 634.96284 6.243 62 637.77263 10.3974 104 645.37057 4.9741 50 647.46827 1.1797 12 653.96261 1.2331 12 656.30066 1.6051 16 659.06643 1.503 15 661.00441 2.0735 21 662.38393 3.024 30 663.37018 3.8153 38 666.97241 0.9375 9 673.67066 2.6493 26 676.53406 7.314 73 681.27888 2.8872 29 685.3304 3.7224 37 689.42488 2.7023 27 694.9912 2.6516 26 698.31993 1.5735 16 699.67547 2.1134 21 701.29761 1.0458 10 703.23415 1.4863 15 705.28292 1.7673 18 707.24063 3.8832 39 711.50998 1.7273 17 714.37385 2.0395 20 717.4171 2.3979 24 721.08386 2.8085 28 723.28523 6.5482 65 727.4596 1.7384 17 729.47966 1.3497 13 730.21202 1.6772 17 732.01265 4.8596 49 742.12432 4.7255 47 746.90012 3.1258 31 750.7221 3.6707 37 753.08142 1.6831 17 758.36286 3.521 35 760.49035 2.9376 29 763.76047 3.5295 35 769.09549 10.2857 103 773.00654 3.2026 32 777.61757 3.0638 31 779.09731 2.7802 28 783.4295 1.9125 19 785.36061 1.5452 15 787.59177 3.6956 37 790.15737 1.3572 14 790.903 1.2702 13 792.16309 1.5275 15 794.13814 1.2946 13 799.27812 4.3099 43 804.38453 2.7412 27 805.72222 1.555 16 807.24519 2.1407 21 809.94321 2.4906 25 815.58835 19.1025 191 816.54796 10.7378 107 825.92095 1.922 19 828.37857 3.487 35 830.83983 2.1453 21 837.58023 4.8144 48 843.64592 1.7366 17 845.78693 2.2188 22 850.36922 1.6013 16 852.01981 1.1848 12 853.4654 1.1327 11 857.60238 6.6396 66 858.58638 4.7702 48 863.75733 1.6786 17 867.48517 6.1085 61 870.05597 1.357 14 871.39499 1.3114 13 872.47391 0.9766 10 877.25003 1.4846 15 879.55559 5.8857 59 883.49249 4.6225 46 885.701 1.2563 13 889.96805 7.1173 71 893.66389 2.5001 25 897.34973 1.483 15 899.59316 2.8363 28 906.09189 1.4576 15 908.43502 0.6142 6 912.9345 3.2838 33 915.73225 0.9799 10 920.92922 1.7816 18 922.07417 1.1814 12 926.66109 2.8525 28 929.08456 1.4235 14 932.39275 1.6397 16 937.87135 0.8525 9 941.79188 3.6852 37 948.58627 1.6825 17 955.86056 3.179 32 975.49275 3.4596 35 979.19602 1.7852 18 980.52427 1.0081 10 987.21607 2.5242 25 988.45711 1.4034 14 993.26188 2.1773 22 995.64075 2.8928 29 //