MassBank Record: NU000439



 3b,4a,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: NU000439
RECORD_TITLE: 3b,4a,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$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-0005900010-0426426d2cd4cd13e94f PK$NUM_PEAK: 190 PK$PEAK: m/z int. rel.int. 57.24956 0.7133 7 58.21829 0.46 5 59.22326 3.1011 31 62.19027 1.275 13 63.16311 0.1667 2 64.15931 0.3827 4 69.21796 2.2322 22 71.22903 0.2384 2 73.20377 0.5244 5 79.11985 1.9378 19 80.11685 0.4191 4 81.07341 0.2178 2 83.20198 0.2679 3 85.17733 0.4452 4 95.18009 0.3329 3 97.08768 0.3992 4 97.19165 0.1987 2 99.20499 1.9259 19 100.20788 0.1297 1 105.18633 0.1623 2 109.1733 0.1376 1 113.08902 1.9322 19 123.17292 0.7121 7 127.09008 0.1784 2 129.10385 0.1437 1 143.07481 0.192 2 153.19057 0.1487 1 167.04913 0.1643 2 177.17759 1.3055 13 178.18214 0.1977 2 181.02389 0.1416 1 183.05867 1.5139 15 184.06625 0.2781 3 185.05566 0.1421 1 203.18195 0.2955 3 205.19379 0.4731 5 207.20963 0.2028 2 221.22104 0.2597 3 231.20373 0.1664 2 233.20721 0.3858 4 248.98904 0.5771 6 250.17411 0.1285 1 255.25815 0.2601 3 261.24569 0.3978 4 271.22799 0.3584 4 273.24204 0.1639 2 283.2853 0.3083 3 285.24274 0.1415 1 287.24739 0.2259 2 293.24376 0.1456 1 295.23469 0.2004 2 297.24295 0.6013 6 298.24057 0.1305 1 299.23827 0.3604 4 301.25912 0.1859 2 303.28571 0.5955 6 304.28828 0.1234 1 305.29975 0.2637 3 309.24773 0.4973 5 311.24394 0.9657 10 312.25256 0.2107 2 313.2639 2.5828 26 314.26889 0.6758 7 315.25636 3.3693 34 316.26227 0.9054 9 317.27207 0.7801 8 318.27649 0.1734 2 323.25188 0.4062 4 325.26452 2.3415 23 326.26184 0.5829 6 327.26451 2.5181 25 328.2739 0.6505 6 329.26144 2.868 29 330.26897 0.7619 8 331.27274 11.611 116 332.28011 3.2913 33 333.28901 1.4219 14 334.29537 0.3296 3 335.28677 0.2286 2 337.22777 0.2808 3 339.2293 0.6698 7 340.23522 0.1703 2 341.2591 1.8027 18 342.26416 0.4784 5 343.27221 4.8765 49 344.27571 1.188 12 345.28636 3.476 35 346.28814 0.9106 9 347.30432 0.2669 3 351.24206 0.1665 2 353.25865 0.6729 7 354.25872 0.1798 2 355.24206 0.3631 4 357.25591 0.5606 6 358.27041 0.1473 1 359.28578 1.0683 11 360.28796 0.3034 3 361.27912 7.6875 77 362.28322 2.2562 23 363.29561 6.3593 64 364.30269 1.7722 18 365.30962 0.4203 4 367.27804 0.5042 5 369.25415 0.8213 8 370.25825 0.2688 3 371.26619 1.9561 20 372.27453 0.5677 6 373.27232 0.2164 2 375.29183 0.5409 5 376.30331 0.1384 1 377.31243 0.7593 8 378.31386 0.1934 2 387.25867 1.3955 14 388.26504 0.3286 3 389.27063 9.3671 94 390.2767 2.7107 27 391.27718 0.637 6 393.30854 0.2417 2 395.26679 0.3507 4 397.24287 0.2906 3 403.26188 0.4201 4 405.26497 3.6636 37 406.26984 0.8896 9 407.27708 100 999 408.28061 28.3234 283 409.28204 5.7528 57 410.29545 0.4143 4 411.26332 0.45 4 412.26916 0.1073 1 421.28557 0.6531 7 422.30025 0.1334 1 423.28564 0.2024 2 425.24581 0.606 6 426.24364 0.139 1 427.24637 0.7862 8 428.25436 0.2419 2 429.25967 2.4392 24 430.26575 0.6923 7 431.27556 0.2223 2 435.28063 0.3811 4 443.26444 0.2258 2 449.28307 7.4533 74 450.29 2.4104 24 451.2934 0.5171 5 452.27952 0.2056 2 457.26099 0.1623 2 461.2808 0.4738 5 462.29728 0.1658 2 465.26176 0.6585 7 466.27567 0.176 2 467.26753 0.2446 2 471.27224 0.3162 3 475.26142 0.8764 9 476.26508 0.2689 3 479.33189 1.2736 13 480.33853 0.4649 5 481.32023 0.2093 2 483.2691 0.1439 1 489.27723 0.4506 5 491.29668 0.1944 2 497.26156 0.1898 2 503.25876 0.8794 9 504.25291 0.2233 2 505.27184 0.3235 3 517.27455 0.1839 2 521.32142 0.2367 2 543.25493 0.263 3 797.52219 1.1144 11 798.53445 0.6274 6 799.53045 0.2431 2 815.54108 1.0484 10 816.52835 0.6069 6 817.54676 0.2976 3 837.51036 11.221 112 838.51245 6.0704 61 839.5278 2.2762 23 840.53286 0.7382 7 841.51802 0.2194 2 857.54243 0.2731 3 858.54277 0.1577 2 859.51459 0.8732 9 860.50605 0.485 5 861.51554 0.2077 2 879.53182 2.0772 21 880.52592 1.2229 12 881.51993 0.6594 7 882.52489 0.2496 2 905.51837 0.1699 2 909.57407 0.2142 2 921.53604 0.1696 2 //