MassBank Record: NU000431



 3b,4b,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: NU000431
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 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$NAME: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C CH$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$LINK: CHEMSPIDER 4446952 CH$LINK: INCHIKEY FRYVQXCDSBCDAU-RRYZYELHSA-N CH$LINK: LIPIDBANK BBA0078 CH$LINK: PUBCHEM 5283864
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: splash10-0bt9-9810500010-a97509a7033fed99a135 PK$NUM_PEAK: 131 PK$PEAK: m/z int. rel.int. 59.2251 48.6044 486 59.37211 0.0774 1 60.22614 0.9706 10 61.22535 0.3172 3 62.19194 3.8309 38 69.18082 37.4555 374 70.1831 0.5246 5 73.20554 3.1651 32 75.17993 19.4605 194 76.18341 0.5267 5 77.18377 0.1591 2 79.08338 0.3215 3 81.07625 0.2487 2 85.14185 0.0856 1 85.17781 0.3477 3 87.19136 1.2957 13 89.16793 2.1898 22 91.17985 0.2682 3 97.09061 0.3291 3 99.13326 1.4 14 101.18443 0.2108 2 113.09143 100 999 113.29542 0.2535 3 113.32698 0.0795 1 113.36835 0.2968 3 113.75064 0.6228 6 114.09432 2.14 21 115.0949 0.6709 7 121.12777 0.1713 2 125.09343 0.2428 2 127.09384 1.1473 11 141.09556 0.4107 4 143.18236 0.2496 2 151.12326 0.1844 2 153.09976 3.4433 34 153.28002 0.0716 1 154.1055 0.201 2 155.043 0.4838 5 157.18977 0.528 5 167.05419 1.0098 10 171.19686 0.1982 2 181.03256 0.913 9 195.04187 0.4978 5 199.21644 0.4838 5 212.11577 2.3311 23 213.11814 0.2473 2 213.22312 0.1858 2 225.22271 0.185 2 227.01312 1.6908 17 227.23431 1.1187 11 228.24019 0.1744 2 233.19154 0.2218 2 241.25279 0.5989 6 248.99186 4.3015 43 249.99853 0.2111 2 250.18025 0.3056 3 253.24812 0.9736 10 254.26107 0.2252 2 255.2644 2.4542 25 256.26841 0.3791 4 265.18161 0.3012 3 267.26347 0.1878 2 269.28018 0.2541 3 279.26269 0.2325 2 280.29322 0.2583 3 281.2759 0.7158 7 282.28744 0.1661 2 283.29426 1.0065 10 284.29674 0.1991 2 297.18237 0.3047 3 301.26645 0.2356 2 311.19009 0.6609 7 325.21162 0.5808 6 339.22668 0.4312 4 353.22798 0.3488 3 384.95601 0.2551 3 407.28876 44.236 442 408.29356 12.5715 126 409.29626 2.0763 21 410.308 0.2687 3 421.19597 0.3963 4 431.18608 0.5219 5 443.26261 0.6664 7 444.27855 0.1821 2 445.25348 0.3919 4 453.29224 6.3255 63 454.30186 2.0363 20 455.30714 0.3711 4 465.25351 0.1829 2 467.30538 1.3217 13 468.31105 0.3865 4 475.27209 2.7863 28 476.28003 0.8159 8 489.28992 0.8484 8 490.30016 0.277 3 497.29931 0.3396 3 499.16876 0.6901 7 505.28469 1.5513 15 506.29007 0.4809 5 521.27489 3.141 31 522.27849 0.8351 8 523.28895 0.2084 2 527.22905 0.3237 3 543.26323 0.8523 9 544.26636 0.3086 3 557.25902 0.2904 3 561.32855 0.3706 4 573.27571 0.267 3 611.42062 0.7241 7 611.91685 0.5222 5 612.41015 0.3067 3 620.35984 0.2866 3 635.47887 0.163 2 657.2317 0.2682 3 661.4978 0.1683 2 662.5109 0.2081 2 663.51151 0.5255 5 664.52307 0.2318 2 688.54081 0.5413 5 689.55093 0.3694 4 690.55948 0.2968 3 691.55526 0.3207 3 793.45892 0.3521 4 815.5549 8.244 82 816.55426 4.5717 46 817.57545 1.4871 15 818.59644 0.4428 4 837.54527 2.6724 27 838.5405 1.5305 15 839.55777 0.5904 6 905.55386 0.2875 3 //