MassBank Record: NU000161



 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000161
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (2013.01.28)
AUTHORS: , Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
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.

CH$NAME: 3beta,12alpha-Dihydroxy-5beta-cholan-24-oic acid CH$NAME: Isodeoxycholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0042 CH$LINK: INCHIKEY KXGVEGMKQFWNSR-OFYXWCICSA-N
AC$INSTRUMENT: JMS-T100LP, JEOL Ltd. 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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2 AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9020000000-02dd6e91392bbf279b03 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 58.96 1170688 999 59.22 614 1 59.24 705 1 59.42 40218 34 59.84 20655 18 59.95 48211 41 60.95 12181 10 61.92 2558 2 68.94 8757 7 85.96 1942 2 86.95 9377 8 88.97 5211 4 90.99 2456 2 96.91 2435 2 112.95 48100 41 119.00 36333 31 140.99 50510 43 153.01 3951 3 156.97 3301 3 194.98 4012 3 212.06 16292 14 217.00 3304 3 223.01 5057 4 255.23 5955 5 280.95 5778 5 283.26 3858 3 298.94 366150 312 299.26 1533 1 299.94 24378 21 300.94 21146 18 380.95 5814 5 391.28 35025 30 392.29 10033 9 434.92 2746 2 445.19 4462 4 451.31 21873 19 452.31 6649 6 473.28 6827 6 565.07 3897 3 751.03 23695 20 752.03 5075 4 753.03 3539 3 //