MassBank Record: NU000448



 3b,4b,7a,12a-Tetrahydroxy-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: NU000448
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -90 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 -90 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-0004900020-aa73f91d0e4e79d9e505 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 265.14962 3.2225 32 282.10058 1.1639 12 297.15385 8.3857 84 298.16046 1.6584 17 311.16206 21.9018 219 312.17127 3.0104 30 313.16126 2.4251 24 325.18459 20.2415 202 326.18434 4.1003 41 327.18562 1.6617 17 336.17976 3.3422 33 337.20707 1.0552 11 339.20128 13.4807 135 340.20059 2.6267 26 341.20137 1.3415 13 349.20544 1.5476 15 353.21459 1.455 15 355.2444 0.3965 4 377.23469 0.4283 4 381.24006 0.8946 9 393.7221 0.896 9 408.35597 0.6816 7 423.26897 100 999 424.27591 34.8261 348 425.2719 6.0813 61 429.29196 0.9692 10 440.00566 1.016 10 459.24917 11.4597 114 460.26009 2.6222 26 461.25946 2.3304 23 463.26145 0.7477 7 465.11524 0.1055 1 486.27101 1.2608 13 507.28651 1.063 11 656.17247 1.3641 14 661.98229 0.7806 8 842.49556 0.6966 7 847.56653 26.1303 261 848.57911 14.9805 150 857.30538 0.6307 6 869.58325 3.7843 38 905.50349 1.8059 18 //