MassBank Record: NU000212



 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000212
RECORD_TITLE: 3beta,7alpha,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V AC$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: splash10-02t9-9100000000-57f86803042e5047bea4 PK$NUM_PEAK: 48 PK$PEAK: m/z int. rel.int. 51.02 2304 7 57.98 3979 13 59.01 87984 282 60.99 13222 42 61.99 136083 437 69.00 311175 999 70.00 4401 14 76.97 5301 17 78.97 5467 18 84.99 50217 161 89.02 10240 33 93.03 8429 27 94.98 4855 16 96.96 63506 204 98.97 7354 24 102.97 8111 26 108.99 7929 25 110.99 17223 55 112.98 39860 128 118.99 7335 24 123.01 3090 10 123.90 4446 14 125.90 3131 10 130.99 6093 20 143.11 2328 7 150.97 4019 13 154.97 5092 16 157.12 5186 17 178.97 3445 11 180.99 4861 16 186.99 3635 12 205.16 3012 10 212.07 31553 101 213.08 4518 15 214.98 4259 14 230.99 5620 18 242.18 3647 12 255.24 7063 23 265.15 3899 13 280.98 6291 20 283.27 2664 9 308.97 4406 14 330.98 4864 16 362.94 4793 15 380.98 4495 14 407.28 27983 90 408.28 7793 25 430.97 3705 12 //