MassBank Record: NU000446



 3b,4b,7a,12a-Tetrahydroxy-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: NU000446
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-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$NAME: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O6 CH$EXACT_MASS: 424.28249 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)O)C CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-20(28)29)13-5-6-14-21-15(11-19(27)24(13,14)3)23(2)9-8-17(25)22(30)16(23)10-18(21)26/h12-19,21-22,25-27,30H,4-11H2,1-3H3,(H,28,29)/t12-,13-,14+,15+,16-,17+,18-,19+,21+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446984 CH$LINK: INCHIKEY WGGZRKVUOFMQHM-VCELIZGUSA-N CH$LINK: LIPIDBANK BBA0116 CH$LINK: PUBCHEM CID:5283896
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: splash10-052k-1001933362-db99570cf243366d85b8 PK$NUM_PEAK: 99 PK$PEAK: m/z int. rel.int. 68.98471 43.8564 438 113.98638 3.5325 35 295.32933 6.232 62 301.94917 5.3435 53 304.38112 5.1885 52 308.17663 17.027 170 311.16344 19.5842 196 313.18351 1.568 16 315.06364 7.641 76 325.19666 16.6184 166 327.19773 4.3732 44 395.22209 4.4581 45 402.29483 5.205 52 423.28297 34.7244 347 424.27779 12.5368 125 428.23219 9.1352 91 432.24168 15.8047 158 437.18123 7.4256 74 443.25244 5.8043 58 448.15453 1.995 20 451.24141 10.5134 105 459.2512 88.9408 889 461.2615 22.8269 228 469.26998 3.1837 32 473.28725 2.7768 28 476.22784 16.6999 167 479.26784 4.0642 41 481.28264 20.1832 202 486.27316 77.2302 772 487.27435 27.0186 270 495.43901 7.7613 78 501.30679 11.7825 118 507.24894 7.4596 75 510.58597 7.0214 70 515.8864 10.2759 103 519.21139 6.7326 67 527.29991 6.9455 69 537.27989 11.1861 112 543.47214 6.4107 64 554.65765 15.7381 157 563.26841 9.339 93 566.51805 5.5779 56 567.37403 16.7403 167 570.9734 5.9711 60 574.34402 10.875 109 580.30552 5.6697 57 582.47968 8.6849 87 602.46146 14.9416 149 604.8796 6.6573 67 610.38544 8.2945 83 613.41772 5.5606 56 619.44615 8.9571 89 635.92364 16.3413 163 643.39114 7.3152 73 650.37609 8.3287 83 653.17461 7.1528 71 657.26277 14.797 148 658.2301 6.0444 60 663.44169 9.631 96 670.64118 7.9089 79 681.53635 6.2981 63 685.35728 6.3383 63 689.48289 21.061 210 705.4985 7.8015 78 708.617 7.3401 73 717.52431 14.6807 147 721.47635 4.4921 45 724.50302 4.0057 40 735.47387 8.4405 84 745.99587 9.1203 91 749.49292 16.6025 166 753.48339 6.7104 67 758.57158 6.1305 61 763.53033 24.3767 244 770.46699 4.489 45 775.4644 16.9472 169 793.09084 12.7627 127 813.5187 6.7104 67 834.80214 5.2459 52 847.57027 100 999 848.58286 62.1284 621 865.52521 13.6122 136 866.60051 4.9063 49 875.73262 13.9278 139 878.07115 6.35 63 883.54568 42.8884 428 885.56136 17.0788 171 894.79256 6.8321 68 897.58007 6.3221 63 901.6633 24.5227 245 910.56874 16.3983 164 911.58268 11.2614 113 917.58891 10.1232 101 925.4247 12.4537 124 947.6074 7.0123 70 953.20322 12.1505 121 961.60954 4.0755 41 990.83055 6.5664 66 995.65954 17.1814 172 //