MassBank Record: NU000360



 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000360
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0099 CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-ODBXGGFUSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V AC$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: splash10-0a4i-3106900020-13b37f1e8ca8554fc5c3 PK$NUM_PEAK: 56 PK$PEAK: m/z int. rel.int. 56.71 5069 26 61.68 9507 48 68.76 67094 340 69.76 2906 15 70.78 3327 17 79.72 5706 29 82.82 3135 16 94.86 5651 29 96.78 5968 30 106.93 6193 31 108.92 6547 33 112.85 7870 40 122.96 2750 14 124.98 2739 14 139.02 17729 90 182.98 7834 40 205.14 8303 42 231.17 2957 15 233.18 3302 17 248.96 4985 25 287.23 2844 14 291.23 2952 15 317.25 5491 28 319.27 2553 13 325.23 4298 22 327.24 4464 23 333.27 3668 19 341.25 9849 50 342.25 2422 12 343.26 25154 127 344.27 6907 35 345.28 3612 18 359.26 28042 142 360.26 7896 40 361.27 54976 278 362.28 16288 82 363.29 4602 23 369.24 2528 13 371.26 3369 17 387.25 3196 16 389.27 4884 25 391.28 4506 23 393.30 4795 24 405.27 5514 28 407.28 197423 999 408.28 56066 284 409.28 9602 49 443.25 9188 46 445.25 3114 16 485.28 7327 37 815.57 25814 131 816.57 14175 72 817.59 4509 23 837.55 25731 130 838.56 13873 70 839.57 4591 23 //