MassBank Record: NU000400



 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000400
RECORD_TITLE: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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$NAME: 2b,3a,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(C[C@@H]([C@H](C4)O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-21(29)30)14-5-6-15-22-16(10-20(28)24(14,15)3)23(2)11-19(27)17(25)8-13(23)9-18(22)26/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13+,14-,15+,16+,17+,18-,19+,20+,22+,23+,24-/m1/s1 CH$LINK: CHEMSPIDER 4446982 CH$LINK: INCHIKEY IMMADCCLTPCOKH-BDKXLFPXSA-N CH$LINK: LIPIDBANK BBA0115 CH$LINK: PUBCHEM 5283894
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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-2224900040-f64401b03538fe4bc4ef PK$NUM_PEAK: 221 PK$PEAK: m/z int. rel.int. 51.77252 1.2663 13 51.94687 1.5666 16 52.40756 0.492 5 56.95636 4.5482 45 57.92739 0.8195 8 58.93832 1.0921 11 59.8894 1.2398 12 61.91649 5.2712 53 63.89222 1.8272 18 68.96681 10.3348 103 70.95128 0.9719 10 72.96884 1.7197 17 78.86015 1.3119 13 79.90111 3.8822 39 80.85865 0.9455 9 80.98073 0.7668 8 82.99491 2.8715 29 84.97392 3.1583 32 88.97383 0.4453 4 92.98577 0.7768 8 95.00469 2.5038 25 96.91742 3.1886 32 98.96648 0.6339 6 105.03023 1.5267 15 107.01617 2.228 22 109.03296 4.2851 43 110.002 1.0344 10 111.0126 4.1402 41 112.95358 9.6912 97 115.96318 1.409 14 119.01867 0.9169 9 121.04092 1.5999 16 123.05399 4.5056 45 125.03086 0.9068 9 128.99157 1.956 20 133.0479 2.0526 21 135.06186 1.6862 17 141.05423 0.9134 9 143.0147 0.5355 5 147.06195 1.0324 10 149.08511 1.2233 12 151.05684 0.9546 10 153.11444 0.5255 5 154.95834 1.2511 12 159.974 0.538 5 161.07947 0.663 7 163.09846 0.5958 6 166.98359 2.3239 23 168.97776 0.727 7 173.00155 1.756 18 174.09654 0.5155 5 175.10137 0.8469 8 177.11967 1.12 11 179.14164 0.5505 5 181.09573 0.816 8 183.00457 2.526 25 187.00537 0.7827 8 191.13899 0.6359 6 193.15719 2.9691 30 197.126 0.698 7 197.96275 1.1375 11 199.15048 0.909 9 205.15923 4.5169 45 206.15666 0.8494 8 207.17348 3.3447 33 208.17579 0.4996 5 210.98312 1.276 13 217.14892 0.8091 8 226.97666 0.5655 6 231.17825 1.9387 19 233.16297 6.375 64 234.16302 1.166 12 235.17424 1.0733 11 241.14999 0.457 5 243.16774 0.663 7 247.17285 0.6291 6 248.96442 14.0178 140 249.96978 1.1815 12 255.22464 0.5801 6 257.18685 0.6343 6 259.21349 0.8725 9 261.18141 1.0839 11 265.19714 0.4887 5 269.19513 1.3322 13 271.2102 3.7592 38 272.21082 0.7082 7 273.22303 1.5438 15 275.21396 0.5604 6 281.22023 0.8079 8 283.22019 1.1831 12 285.21729 0.7294 7 287.20141 1.5804 16 288.21106 0.5489 5 289.22248 2.9747 30 290.22564 0.5886 6 291.22047 0.5817 6 295.2168 0.6347 6 297.28615 1.9028 19 298.29299 0.4409 4 299.23017 1.3374 13 301.21121 1.1976 12 302.23492 0.4969 5 307.22453 1.4733 15 308.217 0.5925 6 309.2318 1.5149 15 311.22482 1.0972 11 313.2451 1.7823 18 315.24052 1.3484 13 317.25278 0.5875 6 323.24317 3.5324 35 324.23994 0.8639 9 325.22762 6.727 67 326.23808 1.5879 16 327.23946 1.2586 13 329.24681 1.5488 15 331.24956 1.0684 11 339.23448 2.1596 22 341.25645 14.9457 149 342.25879 4.2897 43 343.26259 6.3988 64 344.2788 1.3992 14 345.25271 1.3567 14 347.25957 0.7758 8 351.22445 1.4226 14 352.24131 0.6275 6 353.21533 0.5757 6 357.24738 6.0416 60 358.25061 1.5581 16 359.26641 10.3384 103 360.27246 2.8507 28 361.26872 1.1418 11 362.27757 0.4876 5 363.27659 0.3937 4 367.22997 0.9228 9 369.24299 1.0842 11 373.27416 1.7579 18 375.29224 6.4116 64 376.29761 1.603 16 377.30432 0.4596 5 379.28734 0.9007 9 381.22953 0.6828 7 385.24445 1.019 10 386.26305 0.4808 5 387.2598 2.347 23 389.25715 0.9342 9 391.28296 2.5662 26 392.28616 1.0647 11 393.30233 1.0228 10 395.23317 0.9033 9 403.25228 2.6705 27 404.25886 0.9361 9 405.26668 6.3664 64 406.26388 1.5066 15 407.22663 6.3414 63 408.23815 2.0589 21 409.239 2.3486 23 410.25301 0.5802 6 413.24267 0.3847 4 417.20564 0.7526 8 421.2722 2.5687 26 422.25256 0.5987 6 423.28256 100 999 424.27739 29.3404 293 425.27339 11.2263 112 426.24623 2.0743 21 427.25672 3.5524 35 427.82946 0.1638 2 428.24402 0.7423 7 429.26909 0.6441 6 431.23722 0.483 5 441.26923 1.2635 13 443.23984 1.0219 10 445.26458 10.2929 103 446.26001 3.083 31 447.21916 1.7985 18 448.21677 0.4841 5 450.32788 1.0521 11 455.30661 1.9993 20 457.27048 0.6135 6 459.27647 3.5021 35 460.27479 1.1306 11 463.25087 1.8841 19 464.2535 0.928 9 465.25721 0.3608 4 477.28328 1.398 14 479.24233 0.5259 5 481.25711 1.6967 17 482.2402 0.5403 5 483.26316 0.5897 6 485.28637 3.485 35 486.29956 1.1313 11 487.28778 0.6379 6 499.17207 4.8788 49 500.1601 1.4454 14 501.21508 0.4411 4 521.26902 1.8634 19 527.19275 1.5193 15 535.52038 0.8652 9 543.25372 0.3665 4 559.24903 0.6029 6 565.24405 0.786 8 649.50758 1.6639 17 650.51429 0.7861 8 677.54511 1.6985 17 678.55796 0.8343 8 848.56792 0.5818 6 869.55435 45.6421 456 870.54519 24.3419 243 871.554 8.7586 87 872.56339 2.5844 26 873.59078 0.7491 7 891.53604 8.8347 88 892.53932 4.6456 46 893.54318 1.5086 15 894.56522 0.5938 6 913.50712 4.6456 46 914.50487 2.6352 26 915.53883 0.9512 10 935.51137 1.4722 15 936.50303 1.08 11 955.49908 0.8466 8 //