MassBank Record: NU000353



 3beta,7alpha,12beta-Trihydroxy-5alpha-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: NU000353
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3beta,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0095 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-HZYSRDACSA-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: splash10-02t9-9420310000-e7cae777c6214fa47cca PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 60.67 41364 210 61.68 7363 37 68.72 196542 999 69.72 2606 13 72.74 12602 64 112.85 60383 307 154.91 56005 285 166.94 14498 74 186.97 13244 67 248.96 76623 389 249.96 3978 20 384.94 20713 105 407.28 75972 386 408.28 21898 111 409.29 3614 18 426.93 2758 14 429.26 6120 31 461.29 2862 15 520.91 43449 221 521.91 4486 23 543.26 7269 37 656.89 13065 66 792.87 7046 36 837.56 3833 19 //