MassBank Record: NU000449



 3b,4b,7a,12a-Tetrahydroxy-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: NU000449
RECORD_TITLE: 3b,4b,7a,12a-Tetrahydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -120 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 -120 V AC$MASS_SPECTROMETRY: RING_VOLTAGE -10
PK$SPLASH: splash10-00di-1102900020-1f3c22051ed838db14e3 PK$NUM_PEAK: 55 PK$PEAK: m/z int. rel.int. 62.50017 1.2998 13 79.94333 12.2861 123 96.94746 15.5638 155 183.01067 23.0666 230 253.73873 3.0992 31 281.18925 2.9995 30 297.15237 4.5016 45 311.16051 12.8464 128 325.18296 15.4989 155 327.18398 1.1967 12 339.19959 9.5586 95 365.17474 2.1885 22 381.24966 0.491 5 387.24523 0.4592 5 393.31096 0.361 4 405.26343 2.3134 23 407.28281 0.5206 5 418.91325 2.5172 25 423.26685 100 999 425.26978 7.1205 71 435.28155 5.1802 52 438.27448 8.8116 88 459.24688 4.0378 40 462.32096 2.8101 28 474.28335 3.4272 34 477.34289 3.1969 32 481.22639 2.516 25 486.29457 1.7786 18 508.27998 2.6234 26 521.69377 6.0115 60 563.6548 2.2898 23 594.75611 1.5997 16 607.66 1.9724 20 610.58355 1.9259 19 636.76505 2.705 27 662.75253 1.7699 18 689.55378 3.5149 35 702.52084 2.7024 27 730.47292 3.3836 34 735.419 1.8739 19 768.7104 2.3026 23 844.75085 1.5922 16 847.5623 9.9559 99 848.57488 6.0749 61 853.81904 1.4925 15 855.71434 6.1441 61 869.54416 2.8568 29 870.535 1.6276 16 883.5724 2.0411 20 897.35977 2.0954 21 905.51671 0.6551 7 947.01806 1.3251 13 952.06651 6.4631 65 968.37406 1.6821 17 971.97185 3.0961 31 //