MassBank Record: NU000166



 3beta,12beta-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: NU000166
RECORD_TITLE: 3beta,12beta-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$NAME: 3beta,12beta-Dihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0043 CH$LINK: INCHIKEY KXGVEGMKQFWNSR-BYGCHKRWSA-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-9110000000-63d10d611c36248fef3d PK$NUM_PEAK: 43 PK$PEAK: m/z int. rel.int. 58.96 1135469 999 59.22 551 1 59.24 730 1 59.42 37965 33 59.84 19503 17 59.95 46293 41 60.95 11637 10 61.92 4255 4 68.94 32299 28 86.95 4149 4 88.97 5106 4 90.99 2395 2 96.91 4548 4 112.95 162536 143 113.95 3200 3 119.00 33780 30 140.99 44106 39 141.99 1849 2 156.97 2735 2 194.98 9897 9 212.06 16515 15 216.99 2862 3 223.01 4242 4 226.97 12929 11 248.96 12677 11 255.23 7674 7 280.95 3019 3 283.26 6713 6 298.94 206752 182 299.94 13741 12 300.94 11210 10 373.27 3106 3 391.29 41594 37 392.29 12225 11 412.94 13145 12 434.92 7493 7 445.19 6288 6 451.31 19998 18 452.31 6140 5 473.28 7767 7 642.18 5812 5 686.21 4628 4 751.03 3770 3 //