MassBank Record: NU000433



 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000433
RECORD_TITLE: 3b,4b,12a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-0000900010-8b79509c7f280760ce2b PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 59.22345 0.4394 4 61.19169 0.368 4 62.1899 3.1549 32 64.15897 0.376 4 65.16421 0.3347 3 69.1791 5.3245 53 79.11945 3.9531 39 80.11735 0.3258 3 81.07357 0.3581 4 89.16624 0.1762 2 97.08789 0.5904 6 99.13007 0.4704 5 113.08882 2.1473 21 125.09026 0.1425 1 127.09035 0.1499 1 141.07782 0.3043 3 143.08721 0.2461 2 153.09612 0.2037 2 155.03861 0.1437 1 157.07477 0.1642 2 167.04963 0.1685 2 181.02381 0.2941 3 212.11186 0.2955 3 221.18821 0.1988 2 227.22807 0.4306 4 233.18582 0.2771 3 241.24693 0.2945 3 248.98739 0.8233 8 250.1712 0.3491 3 253.24045 0.5684 6 255.25673 1.7613 18 256.26157 0.2629 3 265.17535 0.2033 2 269.27292 0.2467 2 279.25214 0.1521 2 281.2659 0.6044 6 283.2855 1.0569 11 284.28767 0.2221 2 297.1705 0.4271 4 309.21392 0.2388 2 311.1806 1.1074 11 312.19093 0.2182 2 325.20318 1.0563 11 326.21674 0.2331 2 327.27907 0.5659 6 328.28348 0.125 1 339.21613 0.6216 6 343.2784 0.5612 6 345.29631 0.1784 2 353.23639 0.2081 2 359.30643 0.3705 4 361.28351 0.2414 2 363.30312 0.8362 8 364.30418 0.2118 2 371.26927 0.129 1 389.27926 0.2499 2 391.28713 0.3152 3 394.26339 0.1612 2 395.32456 0.4513 5 405.26912 0.2153 2 407.27703 100 999 408.28011 28.5336 285 409.28325 4.6116 46 410.29555 0.5179 5 429.25851 3.038 30 430.26532 0.7809 8 431.27576 0.1902 2 461.27867 0.6413 6 462.29507 0.2332 2 465.23382 0.4454 4 467.24182 0.1628 2 475.25639 3.2829 33 476.2636 1.0742 11 477.27371 0.2225 2 489.27555 1.0809 11 490.28264 0.3646 4 497.24604 0.6371 6 498.25301 0.1897 2 499.1537 0.2186 2 505.27766 0.3029 3 511.25409 0.2325 2 519.27919 0.2878 3 543.2416 0.6527 7 544.24333 0.2348 2 565.23246 0.2815 3 583.29334 0.2483 2 815.53816 2.2277 22 816.53085 1.2646 13 817.55704 0.4344 4 837.51141 7.1664 72 838.51176 3.8713 39 839.5272 1.3903 14 840.53035 0.4163 4 859.509 0.5827 6 860.50358 0.3378 3 905.51803 0.4502 4 906.52115 0.2661 3 927.49371 0.258 3 973.49611 0.1993 2 //