MassBank Record: NU000369



 1b,3a,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: NU000369
RECORD_TITLE: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 V
DATE: 2016.01.19 (Created 2014.09.09)
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$NAME: 1b,3a,7a-Trihydroxy-5b-cholan-24-oic acid CH$NAME: 1b,3a,7a-Trihydroxy-5b-cholanoic acid CH$NAME: 1b-Hydroxychenodeoxycholate CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.287994 CH$SMILES: O=C(O)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]4[C@H]2[C@H](O)C[C@@H]3C[C@H](O)C[C@@H](O)[C@@]34C)C CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(8-9-23(16,17)2)24(3)14(11-19(22)26)10-15(25)12-20(24)27/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15+,16-,17+,18+,19-,20-,22+,23-,24+/m1/s1 CH$LINK: CHEMSPIDER 4446934 CH$LINK: INCHIKEY GYUVAHWOVINGNE-YUTHQQRISA-N CH$LINK: LIPIDBANK BBA0058 CH$LINK: PUBCHEM 5283846
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: splash10-0a4i-0000900020-5958a171808a38f6e38c PK$NUM_PEAK: 120 PK$PEAK: m/z int. rel.int. 61.9546 7.4459 74 112.67961 0.6274 6 263.5957 0.7383 7 271.79149 0.6445 6 279.2848 0.7769 8 299.32985 1.3017 13 307.66637 0.7841 8 321.21971 1.2435 12 335.20542 0.2491 2 336.86911 0.8196 8 355.81944 0.9135 9 361.57876 2.2076 22 365.06105 1.2945 13 372.26896 0.9365 9 384.60439 1.2182 12 389.2762 5.5552 55 390.30009 1.606 16 407.26963 100 999 408.28119 28.1859 282 409.28207 4.6331 46 416.44285 1.8273 18 418.80337 1.1809 12 422.33244 1.1203 11 429.26404 1.0689 11 430.29031 1.4121 14 433.41327 0.8217 8 434.39535 1.1827 12 439.29773 29.2082 292 440.32355 8.5343 85 443.24688 2.6196 26 446.26702 0.5585 6 449.29742 20.9691 209 450.29732 7.9356 79 458.3492 0.9632 10 465.23859 2.2292 22 466.24334 0.4098 4 467.26192 1.1447 11 468.84291 0.9964 10 475.48911 0.8899 9 481.32835 2.3544 24 482.33738 1.1867 12 485.27993 1.4125 14 486.28009 0.2684 3 492.26347 0.6837 7 493.88618 0.7504 7 497.98092 1.2196 12 509.27542 1.3587 14 511.37892 0.7236 7 517.31322 0.6484 6 571.1915 1.0837 11 573.89898 1.2084 12 578.70919 1.1595 12 580.99397 0.6843 7 594.12183 0.5972 6 595.71738 1.414 14 599.95378 0.4908 5 603.9155 2.0695 21 607.49801 0.5879 6 626.40991 0.8671 9 642.69498 1.3414 13 650.53253 0.1791 2 664.76891 0.7127 7 671.33396 0.5999 6 679.80458 0.6996 7 681.28047 1.6525 17 684.48373 0.8009 8 688.68395 1.2576 13 692.21462 1.4565 15 695.17927 0.5951 6 709.21841 0.7537 8 720.27869 1.2056 12 727.44541 0.5569 6 731.90276 0.5022 5 743.92524 1.1551 12 747.94913 0.837 8 750.12654 0.7418 7 755.93223 1.4222 14 763.56683 0.5073 5 765.6853 1.3753 14 777.02788 1.7188 17 784.7515 0.9395 9 786.56854 1.1233 11 793.99054 0.812 8 802.43204 1.1782 12 810.02897 0.73 7 815.59026 5.7359 57 816.54987 3.3164 33 827.44787 3.099 31 829.738 1.2179 12 831.57237 0.6923 7 832.9835 1.9524 20 837.56514 10.0688 101 838.55465 5.7481 57 847.21204 0.5827 6 851.54022 5.1221 51 857.60439 1.2192 12 861.5438 0.7184 7 863.18788 2.431 24 870.07539 0.7639 8 872.35411 0.8492 8 878.75385 1.0376 10 879.57512 1.2044 12 883.70477 2.2244 22 889.00344 0.8041 8 895.53441 2.7505 27 902.56726 0.6955 7 904.53359 1.2463 12 908.52597 0.7555 8 916.43005 0.9091 9 917.98283 0.8382 8 919.93013 2.7976 28 927.12975 0.9116 9 929.82337 0.9117 9 937.5487 0.7324 7 942.97003 1.5723 16 954.95199 1.0503 10 958.41537 2.0574 21 966.03858 0.8226 8 994.75067 0.7714 8 996.53589 2.7398 27 //