MassBank Record: NU000477



 3b,6b-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: NU000477
RECORD_TITLE: 3b,6b-Dihydroxy-5b-cholan-24-oic acid; LC-ESI-TOF; MS; Negative; Orifice voltage -60 V
DATE: 2016.01.19 (2015.02.04)
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$NAME: 3b,6b-Dihydroxy-5b-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; Bile acid CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@@H](C4)O)C)O)C CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20+,21-,23-,24-/m1/s1 CH$LINK: CHEMSPIDER 4446911 CH$LINK: INCHIKEY DGABKXLVXPYZII-UNSLZIRMSA-N CH$LINK: LIPIDBANK BBA0027
AC$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$SPLASH: splash10-014i-9211000000-30dfde8dcefe3afc18e7 PK$NUM_PEAK: 62 PK$PEAK: m/z int. rel.int. 51.19949 0.9687 10 59.16733 0.297 3 61.13591 1.8663 19 62.13438 2.2075 22 63.18961 0.247 2 69.12873 100 999 69.33954 1.0928 11 69.64403 1.8704 19 70.1272 1.8714 19 73.12866 2.4967 25 79.06846 0.5227 5 85.12459 0.8441 8 89.11597 0.4894 5 93.11976 0.3922 4 113.04446 13.6015 136 114.04846 0.311 3 125.04776 0.3333 3 153.05818 0.4111 4 154.99728 8.889 89 156.00428 0.2159 2 157.14728 0.155 2 167.01185 1.942 19 187.0102 1.6805 17 199.02741 0.1728 2 199.17541 0.1771 2 205.16735 0.1716 2 212.07783 2.1542 22 213.08335 0.328 3 227.20496 0.4098 4 241.22034 0.2532 3 248.95901 7.1768 72 249.18872 0.135 1 249.96576 0.3758 4 255.23294 1.0665 11 256.23418 0.1544 2 283.2616 0.3749 4 290.95027 0.2211 2 302.96951 0.2939 3 384.93731 1.2165 12 391.28413 13.9497 139 392.28885 4.0455 40 393.29837 0.6657 7 423.3146 1.052 11 424.31491 0.3497 3 438.9481 0.5255 5 445.29769 0.6454 6 446.30619 0.1663 2 489.28922 0.3666 4 492.96109 0.2016 2 520.91414 1.9228 19 521.9163 0.1693 2 527.26619 0.8525 9 528.26467 0.2598 3 574.92823 0.502 5 656.896 0.6132 6 663.24631 0.1762 2 710.90579 0.2996 3 783.59081 0.4301 4 784.59371 0.247 2 792.86182 0.4527 5 805.56664 0.4025 4 806.57934 0.238 2 //