MassBank Record: NU000216



 3beta,7beta,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: NU000216
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0090 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-NSYKHXCCSA-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: splash10-08fr-9400000000-ae8f690d13ed4cc2da07 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 57.94 127078 478 58.95 3706 14 59.95 64881 244 60.96 159523 600 68.06 45414 171 74.16 153432 577 75.17 4039 15 84.26 14074 53 88.34 40291 152 92.39 4687 18 94.36 22992 86 96.36 64849 244 98.38 5492 21 102.43 3061 12 108.50 14815 56 110.52 9747 37 112.53 265671 999 113.54 5716 21 114.55 2421 9 118.53 3460 13 120.63 2776 10 123.53 2585 10 130.63 10170 38 132.55 5602 21 132.64 6474 24 134.56 5899 22 136.57 2402 9 140.75 4131 16 142.85 2253 8 150.76 3263 12 154.80 4643 17 156.93 3941 15 172.82 5986 23 174.83 4263 16 178.86 9580 36 188.88 3335 13 194.91 3010 11 210.93 2972 11 212.03 16336 61 214.89 3403 13 223.77 2451 9 226.96 3663 14 227.18 3606 14 248.96 3376 13 255.24 6616 25 372.31 2851 11 407.28 54365 204 408.29 15627 59 443.26 6595 25 503.27 10807 41 504.27 3201 12 //