MassBank Record: NU000213



 3beta,7alpha,12alpha-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: NU000213
RECORD_TITLE: 3beta,7alpha,12alpha-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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0086 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UXWVVXDJSA-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: splash10-08fr-9300300000-8528efb8e5be40735ef8 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 57.98 5814 32 59.02 2462 13 59.97 3926 21 60.98 5608 31 61.99 182931 999 63.96 3019 16 64.97 2361 13 69.00 18110 99 76.97 27593 151 78.97 12209 67 79.96 20857 114 84.99 3819 21 92.93 3722 20 93.03 5297 29 94.92 2251 12 95.95 7891 43 96.96 86489 472 98.96 5669 31 102.97 3016 16 108.99 29217 160 110.99 15678 86 112.99 3323 18 118.94 4688 26 123.01 3917 21 123.90 11292 62 125.90 8423 46 132.87 18696 102 134.86 18866 103 136.86 7488 41 141.02 6507 36 150.97 4351 24 154.95 2921 16 168.97 8106 44 170.96 2598 14 200.99 2557 14 212.08 6344 35 255.23 6205 34 260.88 3845 21 283.27 4487 25 405.26 2858 16 407.28 96722 528 408.28 27266 149 409.28 4951 27 465.24 3108 17 //