MassBank Record: NU000375



 1b,3a,12a-Trihydroxy-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: NU000375
RECORD_TITLE: 1b,3a,12a-Trihydroxy-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$NAME: 1b,3a,12a-Trihydroxy-5b-cholan-24-oic acid CH$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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-1004900130-e49333cf34478171817e PK$NUM_PEAK: 172 PK$PEAK: m/z int. rel.int. 57.01499 5.6363 56 71.03269 4.5412 45 81.01467 1.6065 16 83.03279 4.1448 41 97.04553 10.7162 107 149.11651 0.3449 3 177.11642 0.8664 9 183.00838 3.4283 34 217.14971 1.3282 13 238.59394 1.048 10 243.21342 1.0234 10 245.18434 0.6695 7 252.10774 0.6483 6 257.18629 0.5915 6 261.24748 3.5944 36 265.1485 0.9939 10 269.23313 1.7935 18 273.23206 2.008 20 274.84184 1.679 17 287.23064 1.1978 12 290.25502 1.3533 14 291.40079 0.7362 7 295.76314 0.7656 8 299.22946 0.912 9 304.23545 1.0624 11 306.23297 2.4858 25 307.25485 0.8529 9 309.25187 1.4501 14 311.23458 0.8928 9 313.23404 1.1202 11 315.26084 1.8028 18 316.2662 0.7027 7 317.25218 2.0122 20 319.26032 1.9286 19 320.39861 1.014 10 321.25366 1.2467 12 323.22143 0.2313 2 325.24834 5.5758 56 326.2482 0.952 10 327.26026 4.7934 48 328.27389 0.8835 9 331.30271 0.3515 4 334.27002 1.0104 10 341.24517 1.0432 10 343.26222 30.1165 301 344.2675 4.8624 49 345.27425 4.3575 44 349.36003 4.2606 43 352.24101 1.486 15 353.22612 3.7262 37 355.61154 1.6161 16 359.28851 0.6184 6 361.2685 1.8525 19 363.28762 0.6052 6 364.29929 0.7817 8 365.28984 1.508 15 368.23563 1.532 15 371.25003 1.351 13 372.26135 1.0784 11 373.06912 2.0661 21 375.29214 2.4035 24 390.2694 0.4007 4 405.26678 2.3735 24 407.27431 100 999 408.28589 29.8594 298 409.28681 5.3361 53 414.90976 0.7739 8 415.91875 2.0038 20 418.62745 0.369 4 419.68925 0.7526 8 421.30865 0.358 4 425.77202 0.9436 9 431.23742 0.8334 8 443.25247 8.4895 85 444.25808 2.419 24 445.23994 1.9599 20 450.35313 0.822 8 451.17895 0.8511 9 455.19368 1.9848 20 461.29975 3.5981 36 465.24475 5.4841 55 466.23681 0.8834 9 467.24266 2.0545 21 470.26671 0.819 8 473.8905 0.9139 9 476.35695 1.8088 18 477.2964 1.1773 12 478.1079 3.1829 32 483.61328 1.013 10 484.50796 0.6633 7 488.78528 0.6244 6 492.25727 0.8777 9 493.27771 1.3168 13 496.83128 0.8465 8 507.28973 0.9468 9 522.70997 1.0992 11 526.0569 2.1361 21 528.20833 0.6641 7 533.87162 1.7677 18 543.5699 1.5132 15 549.74303 0.8879 9 550.66924 0.9934 10 558.51081 0.7473 7 560.25316 0.8384 8 565.03411 0.6692 7 574.02136 0.5742 6 590.1738 0.135 1 598.42056 0.8656 9 609.9661 0.6918 7 611.21852 0.7754 8 620.6966 1.1682 12 623.7544 0.7963 8 624.96195 0.8594 9 625.46298 0.8613 9 655.83199 2.676 27 658.71788 0.4926 5 666.74383 1.1236 11 668.63218 0.8986 9 673.56356 0.8922 9 683.943 0.6948 7 691.31471 1.3637 14 699.39597 0.9038 9 700.26906 2.4856 25 704.70527 1.1565 12 712.2821 1.7275 17 733.59466 1.1017 11 735.60732 0.6119 6 738.64749 2.5228 25 746.9195 2.9097 29 748.72456 1.4384 14 756.6473 0.6938 7 762.99924 0.9442 9 772.55235 1.1282 11 773.97815 2.427 24 778.18121 0.7453 7 791.63786 1.5106 15 797.38563 1.4744 15 801.635 1.2823 13 815.61181 8.4485 84 816.57146 4.963 50 821.6316 0.8189 8 824.21828 0.6742 7 827.41921 1.3281 13 828.92868 0.9038 9 830.86416 1.5664 16 833.83968 1.7871 18 837.57082 15.4888 155 838.56038 7.7361 77 844.784 1.8401 18 846.90939 0.6452 6 847.93877 1.0084 10 851.56369 3.4982 35 854.57601 1.1208 11 856.33422 0.9226 9 859.56228 4.7869 48 866.95608 0.7744 8 871.36929 2.3083 23 873.54525 0.8245 8 875.58441 3.7101 37 877.36408 2.2425 22 879.59995 0.8619 9 887.09678 1.1377 11 895.52464 0.7862 8 920.90414 1.2741 13 924.37697 1.2194 12 932.45766 0.6659 7 955.56208 0.8279 8 970.39368 1.3532 14 981.53229 1.8901 19 992.27028 0.9262 9 994.51781 2.05 20 996.89812 0.7261 7 //