MassBank Record: NU000211



 3beta,7alpha,12alpha-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: NU000211
RECORD_TITLE: 3beta,7alpha,12alpha-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$NAME: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V AC$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-9710000000-bd51436853f77a31e301 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 51.02 22913 51 57.98 3031 7 59.01 242354 536 60.02 5168 11 60.99 19827 44 61.99 91266 202 69.00 89292 198 73.03 4923 11 75.01 57761 128 84.99 36335 80 89.02 30326 67 93.03 5615 12 94.98 3950 9 96.96 29150 65 98.97 4333 10 101.00 3662 8 102.97 8899 20 110.99 10750 24 112.99 451280 999 113.19 1697 4 113.99 9222 20 114.99 3834 8 115.08 1992 4 117.02 3915 9 118.99 3863 9 121.03 3039 7 123.90 2522 6 125.90 1995 4 143.11 3069 7 144.99 5551 12 157.12 6033 13 162.98 6174 14 178.98 20521 45 180.98 3583 8 194.99 7209 16 212.08 26851 59 213.08 4068 9 226.98 12540 28 228.98 2590 6 230.99 3111 7 242.18 2973 7 244.99 6606 15 248.96 3807 8 255.23 4748 11 265.15 3106 7 280.98 3535 8 292.97 4408 10 294.98 5309 12 308.97 4951 11 344.98 4284 9 362.95 4130 9 372.30 3452 8 394.98 3549 8 407.28 8389 19 //