MassBank Record: NU000217



 3beta,7beta,12alpha-Trihydroxy-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: NU000217
RECORD_TITLE: 3beta,7beta,12alpha-Trihydroxy-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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O5 CH$EXACT_MASS: 408.28757 CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O CH$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$LINK: LIPIDBANK BBA0090 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-NSYKHXCCSA-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 407.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0900-9100200000-3e7b7e41788c3e09c2dc PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 56.88 2470 12 57.94 53555 258 59.95 19902 96 60.96 207063 999 68.06 178072 859 76.14 14812 71 78.16 6844 33 84.26 20420 99 88.34 14765 71 92.28 2609 13 92.39 5977 29 94.36 13262 64 96.36 84382 407 98.38 7232 35 102.43 3426 17 108.50 22550 109 110.52 17468 84 112.53 25146 121 118.53 4206 20 122.63 5024 24 123.53 4190 20 125.54 3187 15 130.66 3115 15 132.55 7000 34 134.56 7416 36 136.57 2464 12 140.75 3422 17 150.75 4083 20 154.75 8062 39 156.93 4604 22 168.82 3537 17 172.82 3884 19 186.89 3601 17 212.03 22411 108 213.04 2656 13 227.18 5222 25 241.21 3445 17 242.18 2827 14 253.22 3432 17 255.24 10197 49 265.16 2750 13 283.28 2916 14 407.29 103719 500 408.29 28936 140 409.29 4834 23 443.26 4471 22 465.24 2508 12 //