MassBank Record: NU000424



 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000424
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 acid CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)O)C CH$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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4r-0001900020-2a74b9c2651099e31422 PK$NUM_PEAK: 146 PK$PEAK: m/z int. rel.int. 61.19071 0.2076 2 62.18994 2.6447 26 63.16327 0.9115 9 64.15977 0.7356 7 65.16588 0.153 2 69.18015 1.7998 18 73.18605 0.1829 2 79.11966 9.4553 94 80.1169 1.0564 11 81.13718 0.7681 8 85.17608 0.4767 5 89.11869 0.0626 1 89.16619 0.4104 4 96.08192 0.1313 1 97.08725 1.1122 11 99.13088 0.6807 7 113.08904 3.5846 36 116.09745 0.2139 2 125.09204 0.1656 2 129.10508 0.3157 3 130.05943 0.1137 1 143.10193 0.3941 4 153.09658 0.6658 7 155.03713 0.7786 8 157.07366 0.1493 1 167.04889 1.0964 11 173.06073 0.1598 2 181.02309 0.4391 4 183.06031 1.6516 16 184.06599 0.325 3 185.06038 0.1297 1 187.06325 0.1988 2 197.07032 0.1472 1 198.0051 0.3249 3 211.02255 0.3027 3 225.027 0.1895 2 227.00623 0.4225 4 248.98433 7.2036 72 249.98896 0.3618 4 250.16719 0.1438 1 255.26068 0.1801 2 297.18844 0.2325 2 301.23987 0.1746 2 303.24597 0.1619 2 311.18188 0.6102 6 325.21573 0.9653 10 326.22936 0.1889 2 337.23107 0.1556 2 339.21986 0.5746 6 341.25934 0.4421 4 343.26371 0.1667 2 353.25867 0.3719 4 355.23636 0.7063 7 356.24442 0.1532 2 359.26891 0.2174 2 369.25443 0.5254 5 370.26371 0.1162 1 371.26785 3.1047 31 372.27389 0.9359 9 373.2795 0.1956 2 375.26503 0.2034 2 379.24659 0.1465 1 384.94028 0.3393 3 387.25987 1.0962 11 388.26378 0.251 3 389.27128 14.409 144 390.27812 4.2619 43 391.28013 0.807 8 392.28657 0.1706 2 393.25141 0.3051 3 394.26023 0.1696 2 397.24298 0.2778 3 403.28065 0.2291 2 405.27063 1.5933 16 406.26782 0.3336 3 407.27671 100 999 408.28095 28.2417 282 408.87212 0.1413 1 409.27833 7.2365 72 410.28518 1.0866 11 411.26327 0.6084 6 412.2717 0.1479 1 421.29014 0.6989 7 422.30216 0.1927 2 425.28755 0.2314 2 427.24692 1.6363 16 428.25527 0.4235 4 429.26301 2.9197 29 430.26595 0.7804 8 431.27935 0.1817 2 437.29069 0.2219 2 439.29799 25.852 258 440.30537 7.5645 76 441.31608 1.1811 12 442.31734 0.1758 2 443.26732 0.2524 3 449.25917 0.1907 2 461.27883 1.0814 11 462.29262 0.3843 4 465.23186 1.4526 15 466.24159 0.4586 5 467.24001 0.6368 6 468.24184 0.1653 2 469.25819 0.1618 2 475.25992 2.0947 21 476.271 0.7236 7 477.28547 0.2355 2 483.27234 0.3896 4 487.22255 0.1522 2 492.2524 0.3266 3 497.24606 0.4462 4 499.15794 0.1651 2 519.27456 0.5003 5 521.2674 0.9071 9 522.26283 0.2454 2 543.24286 0.5294 5 544.24389 0.182 2 551.23906 0.1413 1 563.23925 0.3202 3 565.2301 0.2273 2 583.28893 0.6931 7 584.28189 0.1501 1 657.20976 0.4825 5 658.21975 0.2144 2 685.47489 0.1519 2 815.54433 1.3522 14 816.53298 0.8297 8 817.55807 0.3286 3 837.5091 26.92 269 838.51161 14.7863 148 839.5247 4.8898 49 840.53195 1.3709 14 841.53321 0.3024 3 853.50528 0.2747 3 859.51064 1.6604 17 860.50049 0.8988 9 861.51095 0.3124 3 881.48054 0.4414 4 882.48582 0.2614 3 895.47711 0.3359 3 896.48521 0.2254 2 897.49353 0.2385 2 905.51688 0.2223 2 927.5027 0.3536 4 928.48547 0.1558 2 949.48494 0.1809 2 //