MassBank Record: NU000359



 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000359
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0099 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-ODBXGGFUSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V AC$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: splash10-0a4i-0002900010-ed71f3e82b1d572af53a PK$NUM_PEAK: 47 PK$PEAK: m/z int. rel.int. 61.68 26396 50 68.76 24363 46 79.72 4291 8 96.78 6651 13 106.93 2220 4 112.85 4996 9 139.02 6208 12 182.98 3941 7 205.14 3090 6 248.96 3022 6 283.27 3066 6 311.17 2914 5 325.20 5308 10 327.24 2964 6 339.21 3281 6 341.25 5633 11 343.27 19495 37 344.27 5261 10 345.28 3072 6 359.26 21539 41 360.27 5877 11 361.28 64690 122 362.28 18929 36 363.29 6247 12 371.26 3571 7 375.29 3212 6 387.26 3211 6 389.27 7485 14 391.29 10717 20 392.29 3211 6 393.30 7884 15 395.32 4468 8 405.27 9065 17 407.28 529761 999 408.28 151174 285 409.29 24839 47 410.29 1659 3 429.26 2809 5 443.25 7916 15 445.25 2741 5 485.28 6846 13 815.58 30081 57 816.58 16206 31 817.59 5132 10 837.56 19683 37 838.56 10829 20 839.57 3582 7 //