MassBank Record: NU000447



 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000447
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 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 -60 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-006t-0014900060-4ebbe9a76fe7fb62c512 PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 69.54399 1.9761 20 265.1508 8.4872 85 282.10184 7.0883 71 283.13222 2.9433 29 293.16593 3.2901 33 297.15517 11.5126 115 308.18698 7.0134 70 309.17064 3.7829 38 311.16344 31.0705 310 312.17266 3.6757 37 313.17308 2.8902 29 325.18603 26.6046 266 326.20707 8.8052 88 328.2326 1.5018 15 329.23702 0.9111 9 331.15394 1.3716 14 336.18125 7.5051 75 339.20279 19.6083 196 340.2021 3.7744 38 341.21377 1.9635 20 423.28297 60.2668 602 424.27779 39.7184 397 426.59954 0.9857 10 459.2512 87.3799 873 460.26212 23.7232 237 461.24884 25.3575 253 465.29526 0.7716 8 466.211 1.1275 11 467.26777 1.2505 12 479.22913 2.0812 21 486.28616 16.3207 163 487.27435 4.7135 47 537.26623 3.2864 33 610.61843 2.4439 24 611.43423 1.2803 13 612.51308 1.261 13 721.42886 2.9135 29 734.51522 1.1732 12 735.48985 7.637 76 847.57027 100 999 848.58286 57.2649 572 849.59606 21.0859 211 853.53435 1.633 16 856.55009 2.6703 27 862.64947 2.1164 21 869.55233 5.0762 51 883.54568 9.5202 95 886.54374 1.3271 13 911.65385 2.5393 25 943.09556 0.7053 7 //