MassBank Record: NU000226



 3beta,7beta,12beta-Trihydroxy-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: NU000226
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0091 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-SHFFZNEJSA-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: splash10-03di-9600000000-558b27ca74ba6496e7b2 PK$NUM_PEAK: 60 PK$PEAK: m/z int. rel.int. 57.94 85844 216 58.95 2651 7 59.95 58140 146 60.96 161897 408 68.06 65986 166 73.16 2749 7 74.16 160015 403 75.17 4209 11 84.26 8425 21 88.34 87625 221 89.35 2627 7 90.38 23220 58 92.29 1831 5 92.39 3254 8 94.36 22121 56 96.36 65469 165 98.38 4820 12 108.50 14979 38 110.52 9448 24 112.53 396586 999 112.73 1402 4 113.54 8920 22 114.55 2584 7 120.63 2754 7 123.53 3216 8 125.54 2428 6 126.66 6656 17 127.69 7286 18 128.67 4537 11 129.75 4372 11 130.63 11905 30 132.55 4673 12 132.64 7375 19 134.56 5265 13 136.57 2163 5 136.74 3577 9 140.75 4006 10 150.79 7092 18 154.80 4035 10 156.93 3030 8 160.89 2832 7 170.87 3594 9 172.82 6418 16 174.83 4004 10 178.86 6005 15 188.88 3323 8 208.92 3425 9 210.93 5559 14 212.03 12049 30 214.89 4006 10 227.18 4320 11 241.21 2595 7 248.96 5419 14 253.22 3543 9 255.24 9291 23 265.16 2815 7 281.26 7009 18 283.28 4512 11 407.29 12500 31 408.29 3571 9 //