MassBank Record: NU000221



 3beta,7alpha,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: NU000221
RECORD_TITLE: 3beta,7alpha,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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$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-9600000000-9fe8ba9a5a458f3092af PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 57.94 98184 246 58.95 2716 7 59.95 91814 230 60.96 160755 402 68.06 65464 164 74.16 151668 380 75.17 4315 11 84.26 11197 28 88.29 1410 4 88.34 45940 115 92.39 3693 9 94.36 26549 66 96.36 68746 172 98.38 5580 14 108.50 16925 42 110.52 7794 20 112.53 399172 999 112.73 1367 3 113.54 8022 20 114.55 3098 8 114.63 1934 5 118.53 3722 9 120.63 2754 7 123.53 4121 10 125.54 3055 8 130.63 11188 28 132.55 7117 18 132.64 7200 18 134.56 8331 21 136.57 3266 8 140.75 4441 11 142.85 2352 6 150.76 3819 10 154.80 4820 12 156.93 4073 10 172.82 6072 15 174.83 4294 11 178.86 7846 20 188.88 3429 9 208.92 3542 9 210.93 5368 13 212.03 13829 35 214.89 4358 11 221.77 2752 7 223.77 4635 12 225.77 2317 6 226.96 3540 9 227.18 4864 12 241.21 3276 8 248.96 6834 17 253.22 3428 9 255.24 11051 28 283.28 5290 13 405.27 5167 13 407.29 20825 52 408.29 5989 15 503.27 3310 8 //