MassBank Record: NU000371



 1b,3a,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: NU000371
RECORD_TITLE: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (Created 2014.12.05)
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$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H](C[C@H](C4)O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-9-22(28)29)17-7-8-18-16-6-5-14-10-15(25)11-20(26)23(14,2)19(16)12-21(27)24(17,18)3/h13-21,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18+,19+,20-,21+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446938 CH$LINK: INCHIKEY DAKYVYUAVGJDRK-HBLFHMSTSA-N CH$LINK: LIPIDBANK BBA0063 CH$LINK: PUBCHEM 5283850
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: splash10-0aor-5020921171-d8609de2babdc5472725 PK$NUM_PEAK: 230 PK$PEAK: m/z int. rel.int. 58.99551 27.4567 274 59.99597 0.5044 5 68.9763 22.2089 222 74.98711 21.5842 216 86.118 1.3482 13 87.02851 6.4365 64 89.00844 57.7425 577 90.01235 1.6705 17 113.97431 1.0735 11 115.0656 2.2889 23 145.03593 1.2083 12 145.87476 0.7453 7 146.97314 3.0069 30 157.11775 3.272 33 171.12912 1.2216 12 196.82349 0.1918 2 199.17049 0.6125 6 202.12589 0.8319 8 205.1537 0.2336 2 210.07917 1.2285 12 211.21686 0.941 9 212.0743 18.0569 180 213.07109 1.1721 12 214.07022 0.9072 9 215.33107 0.9498 9 227.19158 3.238 32 229.21261 1.0745 11 230.57091 0.9629 10 241.2154 1.8703 19 250.1294 2.052 20 253.21481 2.4043 24 254.21929 0.3452 3 255.23518 7.3974 74 256.24365 0.9186 9 257.22576 1.3708 14 258.57922 1.1756 12 265.15021 0.4766 5 269.24454 1.1732 12 275.03906 0.6537 7 275.69431 0.3886 4 281.24108 2.5327 25 283.27087 1.4482 14 285.08901 1.0145 10 289.31383 2.191 22 294.99525 1.3921 14 297.31783 2.223 22 299.25178 2.2372 22 301.30451 1.2297 12 311.16381 0.8872 9 312.29801 0.8699 9 313.14219 0.3902 4 315.12685 0.7294 7 316.42548 1.6908 17 324.05049 0.9287 9 325.17604 0.5754 6 331.3263 1.0266 10 334.76801 0.6971 7 339.23625 5.432 54 351.08284 0.9651 10 356.04741 0.7666 8 357.30513 1.3737 14 358.24152 0.7414 7 360.15152 0.6268 6 376.43714 1.0343 10 386.39294 0.397 4 395.37637 0.9339 9 407.27694 100 999 408.28853 25.7603 257 409.28944 4.6264 46 413.64092 2.0543 21 415.6931 2.7273 27 417.84673 0.8843 9 423.74634 4.3105 43 431.27692 0.8341 8 433.53185 0.8515 9 439.30606 1.0564 11 443.25533 12.2716 123 444.27336 3.1156 31 445.24281 2.982 30 447.88308 1.0031 10 449.28108 1.0913 11 453.29994 5.5028 55 454.30431 2.255 23 457.58879 2.4053 24 462.30325 1.2369 12 463.16532 1.3156 13 467.29663 3.4959 35 470.26974 1.4766 15 471.27994 0.7408 7 473.56004 0.9467 9 475.26731 1.4563 15 478.51055 2.5139 25 483.47384 0.7794 8 484.45919 1.3808 14 485.45853 1.4951 15 487.3302 2.0774 21 490.40543 1.2024 12 492.2866 1.4241 14 495.36429 0.8309 8 497.30751 18.0203 180 498.32001 5.9077 59 505.29061 2.1437 21 511.49625 1.2793 13 515.8373 1.2004 12 519.30992 3.0335 30 520.30424 1.0388 10 521.27259 7.9848 80 522.26878 1.6402 16 527.92733 8.6219 86 533.86145 1.0928 11 537.36679 1.1086 11 539.33589 2.5087 25 544.37065 5.7123 57 547.01395 2.2916 23 551.43369 2.8216 28 553.44224 1.8169 18 558.24981 0.8336 8 562.36516 1.0362 10 563.14809 1.2394 12 565.43007 0.6501 6 569.31862 2.0637 21 572.12042 4.4191 44 577.51803 1.4459 14 579.44581 0.9463 9 585.63343 1.8145 18 590.16328 2.1441 21 591.56721 1.1807 12 593.61878 1.1043 11 595.81776 2.1445 21 598.25143 1.0069 10 603.29285 2.5996 26 605.39365 0.5811 6 620.40697 1.0468 10 623.75842 3.1301 31 625.51123 0.9104 9 634.13406 1.0303 10 635.50018 1.7895 18 644.05674 1.239 12 644.29607 1.7391 17 649.5125 0.7633 8 652.23396 1.7165 17 654.26749 0.4889 5 659.70569 2.2926 23 663.52582 1.689 17 664.49777 3.452 34 670.77172 1.4017 14 672.74219 0.699 7 675.52716 3.6262 36 677.56597 1.8971 19 678.50208 0.3587 4 683.53132 1.9665 20 685.21185 1.0185 10 688.54819 0.9989 10 689.53829 0.9815 10 691.56711 1.0638 11 695.40057 0.6531 7 700.13322 1.8337 18 701.47497 2.3583 24 703.39622 1.4764 15 705.69579 1.1335 11 713.54557 5.6094 56 715.54633 1.3223 13 720.75824 0.9699 10 722.38886 0.7902 8 723.52981 1.4762 15 736.68341 1.4187 14 746.65052 6.4639 65 757.02508 0.8189 8 762.59722 0.9425 9 784.46268 1.0144 10 787.6848 1.7029 17 789.80342 1.5645 16 793.91634 1.0847 11 795.57779 2.1718 22 796.64204 3.2821 33 799.30576 0.8594 9 801.5901 2.2094 22 804.16179 1.4346 14 805.90085 0.6964 7 807.30685 1.4493 14 815.56656 67.0289 670 816.57672 41.2962 413 817.57065 14.453 144 837.57621 7.8746 79 838.58284 4.3802 44 841.60634 2.3433 23 843.76198 1.2632 13 845.59472 0.891 9 847.94422 2.5689 26 849.30053 1.0004 10 851.56917 2.3326 23 852.54975 1.3721 14 857.58191 1.5489 15 858.58321 1.192 12 863.61579 2.8352 28 871.30531 0.9504 9 873.53345 1.1559 12 874.56145 1.8365 18 875.55517 2.8651 29 879.57065 0.6553 7 881.75683 0.833 8 886.47068 2.9712 30 891.49622 2.2716 23 894.73694 2.9732 30 898.37211 0.7918 8 900.58151 0.9992 10 902.08545 1.8871 19 906.6048 1.2175 12 908.14928 1.2369 12 914.00177 1.2509 12 918.97955 0.8706 9 922.96793 0.7179 7 924.66963 1.163 12 925.70934 2.7797 28 935.59764 1.7581 18 940.68801 1.1919 12 943.25647 0.995 10 948.96661 2.0919 21 951.60088 2.54 25 960.20114 2.519 25 971.02421 2.1065 21 981.46475 2.9887 30 983.71852 0.7752 8 984.69841 0.9657 10 987.27065 0.9112 9 989.67937 1.3691 14 992.12816 0.8992 9 993.74378 1.0974 11 996.56963 2.3693 24 999.26908 0.9795 10 //