MassBank Record: NU000423



 3b,4b,7a-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: NU000423
RECORD_TITLE: 3b,4b,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-0a4i-1000900020-cc5afd0e15622612458c PK$NUM_PEAK: 115 PK$PEAK: m/z int. rel.int. 51.25476 0.1165 1 61.19195 1.1254 11 62.19006 4.9892 50 64.15956 0.4189 4 65.16449 0.353 4 69.17904 12.7972 128 70.18137 0.1566 2 73.18131 0.1578 2 79.11976 6.7542 67 80.11697 0.5133 5 81.13691 0.5753 6 85.1759 0.2005 2 89.16545 0.1898 2 92.18588 0.1006 1 93.13392 0.2951 3 96.08137 0.1045 1 97.08834 0.9387 9 99.13057 0.4113 4 113.089 2.4169 24 125.09075 0.3096 3 129.1035 0.1489 1 141.07621 0.3374 3 143.10152 0.2722 3 153.09616 0.4407 4 155.03744 0.5424 5 167.04881 0.5064 5 175.01847 0.2891 3 181.023 0.2235 2 187.06096 0.1804 2 198.00492 0.1702 2 211.01929 0.1678 2 212.11202 0.4401 4 227.00891 0.183 2 227.2282 0.2989 3 241.2453 0.1934 2 248.98542 3.172 32 249.9903 0.1342 1 250.17527 0.1522 2 253.24224 0.2154 2 255.25844 0.9747 10 256.26325 0.1562 2 265.1751 0.2634 3 268.98118 0.1215 1 269.27444 0.1707 2 281.26734 0.292 3 283.28756 0.5489 5 293.19954 0.1175 1 297.17387 0.381 4 311.18159 0.931 9 312.18457 0.1717 2 325.20043 0.8653 9 326.21084 0.1971 2 339.21595 0.6314 6 371.26941 0.4788 5 372.27153 0.1093 1 384.94299 0.1387 1 389.27759 1.853 19 390.2826 0.529 5 391.28698 0.2755 3 405.26994 0.5495 5 407.27716 100 999 408.28101 28.2537 282 408.85203 0.1209 1 409.28345 5.1832 52 410.29612 0.4107 4 411.27583 0.0861 1 421.28193 0.2189 2 425.29468 0.1734 2 427.2509 0.301 3 429.26223 2.3678 24 430.2667 0.5652 6 431.27277 0.1556 2 439.29827 28.6201 286 440.30415 8.4908 85 441.31524 1.5632 16 442.32172 0.2192 2 443.26108 0.2932 3 461.28045 0.8517 9 462.29288 0.266 3 465.23232 1.0987 11 466.24201 0.2906 3 467.24065 0.443 4 475.25766 4.7466 47 476.26637 1.4929 15 477.28392 0.3586 4 483.2693 0.1804 2 492.25194 0.2064 2 497.24828 0.589 6 498.25226 0.1972 2 519.27769 0.4033 4 521.27022 0.3917 4 543.2406 0.9049 9 544.24689 0.2851 3 565.22589 0.169 2 583.28908 0.622 6 584.27874 0.1727 2 657.21082 0.5858 6 658.21673 0.2461 2 815.53084 9.9656 100 816.53009 5.521 55 817.55035 1.7775 18 818.5609 0.5021 5 837.51031 16.0296 160 838.51154 8.7321 87 839.31626 0.0784 1 839.52647 2.9384 29 840.52975 0.8892 9 841.53878 0.2183 2 853.51711 0.1464 1 859.50939 0.8653 9 860.50449 0.4449 4 895.48455 0.2237 2 905.52273 0.358 4 906.52873 0.211 2 927.48471 0.1773 2 //