MassBank Record: NU000421



 3b,4b,7a-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: NU000421
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -30 V
DATE: 2016.01.19 (2015.02.02)
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$NAME: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-20(27)28)14-5-6-15-21-16(8-10-23(14,15)2)24(3)11-9-18(25)22(29)17(24)12-19(21)26/h13-19,21-22,25-26,29H,4-12H2,1-3H3,(H,27,28)/t13-,14-,15+,16+,17-,18+,19-,21+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446936 CH$LINK: INCHIKEY AIHWGPJJINPTRP-HDTBEFIJSA-N CH$LINK: LIPIDBANK BBA0061 CH$LINK: PUBCHEM 5283848
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: splash10-03di-4900300000-bd663eccc08aed77e33e PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 59.22571 0.7982 8 62.19221 2.5323 25 69.181 37.0383 370 69.33888 0.0679 1 70.18278 0.4967 5 75.18005 12.0589 120 76.18337 0.3262 3 85.17771 0.1983 2 87.15346 0.193 2 89.1682 1.0558 11 97.091 0.2119 2 99.13326 0.8928 9 113.09197 100 999 113.36021 0.5056 5 113.75022 0.7017 7 114.09412 2.08 21 115.09518 0.4278 4 125.09455 0.1594 2 153.09972 2.3125 23 155.04122 0.4358 4 167.05388 0.9159 9 181.02933 0.4812 5 212.11646 1.1526 12 227.01246 2.8249 28 228.02281 0.1747 2 248.99111 5.1047 51 249.99752 0.2511 3 255.26495 0.622 6 283.29651 0.216 2 294.99567 0.1786 2 311.19156 0.2497 2 325.21259 0.2376 2 344.11965 0.4156 4 362.96843 0.2954 3 384.95328 0.4759 5 407.28854 15.8211 158 407.78891 1.662 17 408.2951 4.2077 42 409.29654 0.6453 6 439.3116 7.0449 70 440.32099 2.076 21 441.32639 0.4373 4 443.26382 0.6366 6 444.2811 0.1688 2 445.26675 0.2157 2 453.2909 6.519 65 454.29989 2.0782 21 455.30909 0.3894 4 467.30763 0.2133 2 475.27327 1.5077 15 476.28159 0.4523 5 505.28889 0.2627 3 521.27245 3.1523 31 522.27973 0.8426 8 523.28865 0.2281 2 543.25963 0.4226 4 561.32259 0.2808 3 611.41111 2.4655 25 611.91152 1.9711 20 612.41118 0.9502 9 612.90731 0.3744 4 620.35908 0.2236 2 622.39624 0.5092 5 622.90813 0.4607 5 623.40969 0.2051 2 657.23266 0.2293 2 815.55599 4.5231 45 816.5535 2.157 22 817.05214 0.3126 3 817.57651 0.6619 7 826.54865 0.2748 3 827.05218 0.2867 3 837.54607 1.2334 12 838.54164 0.7575 8 //