MassBank Record: NU000432



 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000432
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0aor-7110900020-df691a0c5c16174e3d48 PK$NUM_PEAK: 133 PK$PEAK: m/z int. rel.int. 51.25479 0.6999 7 59.22313 15.5285 155 60.2245 0.3209 3 61.19207 0.8389 8 62.18972 5.7602 58 65.1647 0.1628 2 69.17869 82.2932 822 69.38743 0.3441 3 69.7482 0.6076 6 70.18047 1.1524 12 73.20171 1.5358 15 79.11967 3.4084 34 81.07394 0.3543 4 85.17525 0.4586 5 87.18825 0.4726 5 89.16519 0.7926 8 93.16942 0.1884 2 97.08906 0.6343 6 99.12984 0.6472 6 111.08721 0.2605 3 113.08788 10.1576 101 114.09117 0.2724 3 121.13155 0.1649 2 125.08978 1.5435 15 127.09098 0.2645 3 141.08887 0.1338 1 143.0871 0.2055 2 143.17927 0.1932 2 148.18092 0.1354 1 151.11893 0.1379 1 153.09523 1.4915 15 155.03539 2.2425 22 157.0749 0.1506 2 157.18461 0.4924 5 167.04929 0.363 4 171.19095 0.2302 2 181.0255 0.3337 3 187.04924 0.3544 4 199.21072 0.7331 7 205.1943 0.143 1 212.10851 3.0614 31 213.11168 0.5462 5 214.10794 0.1433 1 221.18869 0.3 3 225.21587 0.2837 3 227.22812 1.8994 19 228.23479 0.3355 3 233.18412 0.376 4 239.22834 0.2363 2 241.24465 1.0153 10 242.24184 0.2486 2 248.98805 0.9567 10 250.17179 0.428 4 253.23925 1.9293 19 254.25129 0.4378 4 255.25523 4.4813 45 256.2597 0.7942 8 265.17284 0.4927 5 267.25517 0.3085 3 269.27156 0.5141 5 279.25269 0.3422 3 280.28441 0.3654 4 281.26629 1.3624 14 282.27812 0.2816 3 283.28475 1.9716 20 284.28748 0.4094 4 293.19974 0.236 2 297.17366 0.5647 6 307.22635 0.222 2 309.21419 0.3405 3 311.17998 1.234 12 312.1856 0.2384 2 323.2372 0.1966 2 325.20037 1.0677 11 326.20777 0.2617 3 339.21548 0.759 8 340.21715 0.1583 2 353.2207 0.2213 2 367.36897 0.1719 2 391.28353 0.3823 4 395.25794 0.2203 2 405.26706 0.184 2 407.27614 100 999 408.27978 28.187 282 409.28274 4.6177 46 410.29753 0.5487 5 410.6717 0.1602 2 429.26088 2.2194 22 430.26514 0.5881 6 431.26722 0.2672 3 443.24568 0.4701 5 445.24914 0.1867 2 461.27822 0.6846 7 462.29614 0.242 2 465.23472 0.4178 4 467.24164 0.1796 2 475.2556 4.9047 49 476.26395 1.5528 16 477.27285 0.2875 3 489.27476 1.6732 17 490.28325 0.5454 5 497.24705 0.7524 8 498.25803 0.2116 2 505.27172 0.631 6 506.28448 0.2014 2 511.26164 0.2726 3 519.27918 0.2387 2 521.27004 0.1738 2 543.23997 1.3799 14 544.24482 0.5073 5 557.24521 0.3735 4 561.30982 0.2683 3 565.22881 0.3097 3 579.23412 0.1917 2 583.29109 0.2595 3 611.22672 0.1734 2 657.20892 0.176 2 793.43847 0.3415 3 815.52696 14.531 145 816.52704 7.889 79 817.54602 2.5572 26 818.05447 0.2086 2 818.55514 0.7275 7 821.46505 0.1397 1 837.51253 6.5658 66 838.512 3.6457 36 839.52734 1.2251 12 840.52895 0.3489 3 859.51594 0.408 4 860.50379 0.2119 2 905.52156 0.5062 5 906.52001 0.3055 3 973.48902 0.2209 2 //