MassBank Record: NU000346



 3beta,7beta,12alpha-Trihydroxy-5alpha-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: NU000346
RECORD_TITLE: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3beta,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0098 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-UEXPSFCYSA-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-6910200000-e14fd3de35aa2f3ccbba PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 58.69 23073 38 61.68 31953 52 68.72 178153 292 74.75 221868 363 75.76 6110 10 84.81 6049 10 88.82 2738 4 92.84 5030 8 112.85 610411 999 113.05 3209 5 113.12 3307 5 113.49 3355 5 113.54 1379 2 113.85 14962 24 114.86 3093 5 128.91 3671 6 134.99 4282 7 138.95 4279 7 144.91 3326 5 150.99 7664 13 157.06 4564 7 166.94 4715 8 194.96 3494 6 212.06 23436 38 213.06 3158 5 226.97 29417 48 227.19 2202 4 244.98 3658 6 248.96 26475 43 250.14 4575 7 255.23 11857 19 283.27 9050 15 294.99 2334 4 385.17 3259 5 391.28 12495 20 392.29 3676 6 407.28 93616 153 408.28 26326 43 409.28 4560 7 417.19 3443 6 421.17 6155 10 443.25 3105 5 456.22 4283 7 485.28 3107 5 499.16 11669 19 500.16 3375 6 505.28 7214 12 521.27 9857 16 522.28 2848 5 527.20 4986 8 815.58 6268 10 816.57 3493 6 //