MassBank Record: NU000438



 3b,4a,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: NU000438
RECORD_TITLE: 3b,4a,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$NAME: 3b,4a,12a-Trihydroxy-5b-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-0000900010-346f654b131081d71f7a PK$NUM_PEAK: 102 PK$PEAK: m/z int. rel.int. 59.22373 0.8451 8 62.19004 1.9458 19 64.1591 0.2402 2 65.16452 0.2075 2 69.1793 2.0952 21 79.08051 0.0601 1 79.12024 1.2368 12 80.11703 0.1565 2 81.07355 0.0831 1 91.17266 0.114 1 97.0882 0.2132 2 99.12982 0.1258 1 113.08942 0.6893 7 141.07789 0.189 2 177.17826 0.3457 3 212.11152 0.1804 2 227.2307 0.174 2 233.18742 0.2228 2 241.24662 0.1394 1 248.98957 0.1942 2 250.17312 0.2336 2 253.24108 0.1743 2 255.25717 1.0804 11 256.26253 0.1786 2 281.26709 0.2887 3 283.2853 0.871 9 284.29033 0.158 2 297.17213 0.2843 3 311.1813 0.6623 7 325.20311 0.7964 8 326.21379 0.1805 2 327.27318 0.2157 2 331.27994 0.5876 6 332.28978 0.149 1 339.21674 0.482 5 343.27987 0.4581 5 345.29448 0.4305 4 361.28046 1.5782 16 362.28865 0.4797 5 363.30101 0.7513 8 364.30799 0.1702 2 367.27563 0.6848 7 368.28355 0.1993 2 371.26757 0.6521 7 372.27478 0.1949 2 377.31348 0.1678 2 387.26223 0.2044 2 389.27145 4.4637 45 390.27791 1.3167 13 391.28467 0.2402 2 403.26322 0.2987 3 405.26784 1.0463 10 406.27118 0.2545 3 407.27817 100 999 408.28088 28.5286 285 409.2836 4.6189 46 410.29555 0.4748 5 410.73924 0.1219 1 421.28113 0.5921 6 422.29768 0.1524 2 423.28222 0.1669 2 425.25309 0.2144 2 427.24931 0.1741 2 429.26015 1.7171 17 430.26768 0.4577 5 435.27912 0.211 2 439.29868 0.172 2 449.28217 10.9762 110 450.28797 3.537 35 451.29524 0.7035 7 452.28927 0.1555 2 461.28066 0.3187 3 465.2594 0.419 4 471.27323 0.2503 3 475.26059 0.9445 9 476.2679 0.3348 3 479.33265 0.9049 9 480.34076 0.3178 3 489.27681 0.7216 7 490.28647 0.2457 2 491.29741 0.1991 2 503.26833 0.3122 3 517.27185 0.1793 2 521.32849 0.1463 1 543.2511 0.2238 2 797.52274 1.0499 10 798.5343 0.5891 6 799.5272 0.2251 2 815.53514 2.6173 26 816.5308 1.4593 15 817.55305 0.4924 5 837.51249 5.5583 56 838.51408 3.038 30 839.53153 1.2001 12 840.53356 0.3996 4 857.54886 0.5389 5 858.54532 0.2996 3 859.5292 0.3924 4 860.521 0.1702 2 879.53547 1.0425 10 880.52873 0.6161 6 881.52582 0.3256 3 //