MassBank Record: NU000341



 3beta,7alpha,12alpha-Trihydroxy-5alpha-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: NU000341
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (2013.02.27)
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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0094 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OJGXVJBCSA-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 407.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03k9-9610100000-6441189c5040e60369f3 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 50.67 2073 6 58.69 40069 113 61.68 19975 56 68.72 89743 253 72.74 3413 10 74.75 354491 999 75.76 10676 30 76.77 2607 7 84.81 14901 42 88.82 4415 12 92.84 17329 49 112.85 350972 989 113.85 7187 20 126.91 2297 6 128.91 8438 24 133.99 2262 6 134.99 9191 26 136.94 2188 6 138.95 13911 39 144.91 3490 10 150.99 22636 64 166.94 3411 10 172.96 4109 12 194.96 4407 12 205.14 4371 12 212.06 64308 181 213.06 8835 25 214.06 3591 10 219.16 3645 10 226.99 7203 20 244.98 4066 11 248.96 6710 19 255.23 3461 10 294.99 2734 8 391.28 4482 13 407.28 80013 225 408.28 23181 65 409.29 3833 11 505.28 4050 11 521.27 3532 10 815.57 10008 28 816.57 5376 15 //