MassBank Record: NU000450



 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000450
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -150 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 -150 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00e9-3314941442-63f4d271d9a2b7f70033 PK$NUM_PEAK: 120 PK$PEAK: m/z int. rel.int. 61.97479 19.1464 191 79.94349 34.6231 346 80.95329 3.9357 39 83.03488 2.8252 28 96.94765 23.0408 230 155.97735 8.2423 82 183.01103 57.7813 577 186.0051 7.7886 78 247.92432 5.5694 56 271.19997 1.215 12 277.36846 4.4368 44 278.57704 4.8433 48 283.20945 12.2627 123 297.16312 2.2678 23 301.26118 0.4223 4 305.21225 5.0577 51 311.16112 5.7682 58 313.24375 2.3455 23 321.23165 6.2562 62 325.20486 9.3539 93 339.21111 4.8855 49 341.24388 5.7904 58 343.26089 3.9473 39 345.27289 2.0601 21 347.24684 1.1456 11 348.08197 3.3756 34 357.24553 1.643 16 358.28221 1.5611 16 359.25336 4.0005 40 361.26682 3.5085 35 369.27498 1.6843 17 375.27877 2.7486 27 378.27589 6.7018 67 382.72475 15.4263 154 387.246 2.0717 21 390.74464 5.3559 54 395.23086 8.5989 86 398.22413 6.43 64 402.78845 4.0165 40 405.26423 8.4429 84 419.5174 6.3304 63 423.27981 100 999 424.27463 36.3469 363 435.18405 0.9096 9 439.88072 8.2957 83 444.62745 0.1838 2 446.2693 1.3778 14 459.24778 9.3433 93 463.27273 4.3289 43 470.49287 10.1402 101 477.36959 7.018 70 481.24027 3.7988 38 484.24432 0.3412 3 486.28254 4.8679 49 490.33266 1.0097 10 492.12212 2.2855 23 498.66752 4.2686 43 504.68669 0.8 8 508.25441 3.1004 31 514.10381 8.5026 85 518.32162 6.7535 67 529.44991 1.1427 11 533.79815 1.4969 15 543.48184 5.9112 59 554.08461 6.5982 66 557.62771 8.02 80 566.58397 7.5887 76 569.94161 15.1529 151 576.60176 8.7628 88 579.33622 11.4392 114 582.97327 4.4678 45 596.59839 7.6559 76 601.2136 9.2846 93 608.75126 9.191 92 613.41316 6.8223 68 617.03836 4.7235 47 657.93795 9.2313 92 680.39324 0.9899 10 683.44039 1.1507 11 711.39123 1.0452 10 717.45583 12.7069 127 721.45515 7.7778 78 730.50622 5.4832 55 731.54194 1.4687 15 735.43643 5.5544 55 740.72002 7.09 71 748.01986 5.629 56 749.47121 10.1063 101 760.43372 12.8519 128 771.80323 4.9631 50 778.41548 8.0931 81 783.42204 10.1243 101 787.78287 5.064 51 796.07517 10.4798 105 816.33903 8.5715 86 827.37146 9.8222 98 829.45783 3.9836 40 836.00533 0.5656 6 839.21189 17.5626 175 847.56397 21.0645 210 853.45913 7.7296 77 869.58062 7.6299 76 870.53671 5.1521 51 875.72611 3.5574 36 877.89 1.2001 12 883.53911 4.1973 42 890.43692 4.3932 44 898.33277 0.9775 10 900.45365 3.4835 35 908.6779 3.1351 31 911.66487 4.6627 47 923.1961 6.1701 62 927.51656 5.6153 56 938.91251 4.3659 44 946.58471 1.426 14 950.88679 1.3979 14 959.3924 7.352 73 969.60507 7.6005 76 986.20953 9.5551 95 996.84261 4.6914 47 //