MassBank Record: NU000295



 3beta,12alpha-Dihydroxy-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: NU000295
RECORD_TITLE: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (2013.02.22)
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$NAME: 3beta,12alpha-Dihydroxy-5alpha-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O4 CH$EXACT_MASS: 392.29266 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H] CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0046 CH$LINK: INCHIKEY KXGVEGMKQFWNSR-UPSXFCICSA-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 391.28 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-0009000010-9e146158d5e38758e88e PK$NUM_PEAK: 37 PK$PEAK: m/z int. rel.int. 57.16 3570 43 62.11 4835 59 69.14 2329 28 80.05 2495 30 113.04 7933 96 123.12 2805 34 248.96 4590 56 311.24 2768 34 315.25 4015 49 325.25 3764 46 327.27 17083 207 328.27 4345 53 329.27 3443 42 341.25 2999 36 343.26 43130 523 344.27 11335 138 345.28 42789 519 346.28 11146 135 347.29 17105 208 348.30 4531 55 355.26 5769 70 373.28 2918 35 375.29 3968 48 377.31 2988 36 379.32 6269 76 391.28 82322 999 392.29 23623 287 393.29 3930 48 411.25 10051 122 412.26 2842 34 413.27 5412 66 445.30 2882 35 485.28 4506 55 783.58 3229 39 805.56 21016 255 806.56 11097 135 807.56 3778 46 //