MassBank Record: NU000223



 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000223
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0087 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-WZNOYYHXSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$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: splash10-03di-9210100000-e7aa9725a41d1083922b PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 56.88 4652 25 57.94 2576 14 58.91 3711 20 59.93 5898 31 60.96 187205 999 63.98 2269 12 68.06 33527 179 76.14 30902 165 78.16 12843 69 79.17 20612 110 84.26 2842 15 88.34 2874 15 92.28 4413 24 92.39 5574 30 94.30 2746 15 94.36 2851 15 95.34 6139 33 96.36 86194 460 98.37 6465 34 102.43 2538 14 108.51 34907 186 109.51 2398 13 110.52 18943 101 112.53 7373 39 118.53 3841 20 122.63 4185 22 123.53 5018 27 125.54 4158 22 132.55 2847 15 134.56 2927 16 140.75 6668 36 150.75 3970 21 154.75 4346 23 168.82 9220 49 170.82 3588 19 182.88 3058 16 186.88 2689 14 200.93 3305 18 212.03 5707 30 227.18 4304 23 241.21 3317 18 253.22 3818 20 255.24 13759 73 256.24 2493 13 260.89 3398 18 281.26 3159 17 283.28 9089 49 405.27 12565 67 406.28 3476 19 407.29 49008 262 408.29 13689 73 409.29 2803 15 //