MassBank Record: NU000412



 3b,4b-Dihydroxy-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: NU000412
RECORD_TITLE: 3b,4b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; Orifice voltage -60 V
DATE: 2016.01.19 (2015.01.26)
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$NAME: 3b,4b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acids CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H]([C@@H]4O)O)C)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-21(26)27)16-7-8-17-15-5-6-19-22(28)20(25)11-13-24(19,3)18(15)10-12-23(16,17)2/h14-20,22,25,28H,4-13H2,1-3H3,(H,26,27)/t14-,15+,16-,17+,18+,19-,20+,22-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446907 CH$LINK: INCHIKEY LKUNZSUKADSCME-IJJHXVMPSA-N CH$LINK: LIPIDBANK BBA0023 CH$LINK: PUBCHEM CID:5283819
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: splash10-003r-9000000000-042b273844a5f7319f67 PK$NUM_PEAK: 64 PK$PEAK: m/z int. rel.int. 58.97964 2.7435 27 61.95466 20.4962 205 68.96582 8.8139 88 78.89135 100 999 79.1114 0.6558 7 79.45128 0.3557 4 79.53316 0.1 1 80.88993 99.7639 997 81.06142 0.1646 2 81.14336 0.4163 4 81.40132 0.0933 1 81.49134 0.3492 3 87.02316 0.1865 2 89.00299 1.3117 13 98.93082 0.2012 2 110.96749 0.2305 2 112.97405 0.9836 10 115.06719 0.1844 2 126.89452 0.9176 9 128.02493 0.2434 2 136.86587 0.4581 5 138.86424 0.4706 5 157.12203 0.3685 4 180.82576 0.6764 7 182.82169 1.7687 18 184.8173 0.7828 8 212.07952 0.5699 6 227.20191 0.1885 2 255.24213 0.3743 4 297.16304 0.4583 5 311.16797 1.4707 15 312.17622 0.2128 2 325.19319 1.5199 15 325.48612 0.1694 2 326.19875 0.4291 4 339.21077 1.1647 12 340.21094 0.145 1 391.28529 13.0109 130 392.28844 5.202 52 393.03209 0.0678 1 393.30932 0.7722 8 423.32172 0.6412 6 427.26838 4.2976 43 428.27409 1.1491 11 429.27785 1.6458 16 430.28684 0.2029 2 449.25566 0.4278 4 451.25798 0.1982 2 471.22271 2.7688 28 471.68336 0.0607 1 472.23246 0.85 8 473.21654 2.8993 29 474.22441 0.7151 7 493.21946 0.7804 8 494.21454 0.1218 1 495.2046 0.5837 6 496.2271 0.3084 3 783.59454 10.2347 102 784.60061 5.9934 60 785.59661 3.3184 33 805.59902 0.1873 2 819.59073 0.2345 2 863.53927 0.3402 3 865.53628 0.2634 3 //