MassBank Record: NU000142



 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000142
RECORD_TITLE: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 3beta,7alpha-Dihydroxy-5beta-cholan-24-oic acid CH$NAME: Isochenodeoxycholic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])O CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1 CH$LINK: CAS 566-24-5 CH$LINK: KEGG C17660 CH$LINK: LIPIDBANK BBA0034 CH$LINK: INCHIKEY RUDATBOHQWOJDD-JGFDLHJZSA-N
AC$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 -60 V AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)
MS$FOCUSED_ION: PRECURSOR_M/Z 391.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9001000000-8e6d56c10754b6c228f4 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 58.95 674078 999 59.01 43028 64 59.17 4212 6 59.42 5932 9 59.45 1745 3 59.48 2259 3 59.50 2519 4 59.95 20481 30 60.95 7793 12 61.92 3490 5 68.94 186680 277 69.94 2497 4 72.95 3645 5 88.97 2580 4 96.91 5148 8 100.96 4205 6 112.95 41498 62 140.99 4152 6 154.95 23804 35 166.98 5026 7 186.99 3071 5 212.06 21674 32 213.07 3077 5 217.00 4584 7 227.20 2735 4 248.96 20125 30 253.21 2724 4 255.23 10108 15 283.26 5054 7 298.94 24963 37 384.94 4735 7 391.28 107709 160 392.29 30637 45 393.29 4865 7 409.30 6723 10 423.31 25691 38 424.32 7791 12 451.31 9106 13 452.31 2539 4 473.29 10498 16 474.29 3289 5 520.91 4191 6 783.58 12151 18 784.59 6660 10 805.57 4262 6 //