MassBank Record: NU000298



 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: NU000298
RECORD_TITLE: 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid CH$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$LINK: LIPIDBANK BBA0047 CH$LINK: INCHIKEY KXGVEGMKQFWNSR-QVJCARKASA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V AC$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: splash10-0006-1009000000-ff55115c693b48b0b338 PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 59.14 4012 11 61.11 4486 12 62.11 37840 102 69.10 43487 117 85.07 4591 12 113.04 6923 19 248.96 3222 9 255.23 7824 21 283.26 8428 23 345.28 4847 13 347.30 2647 7 379.32 4140 11 391.28 370375 999 391.65 1288 3 392.29 107633 290 393.29 19055 51 413.27 7753 21 445.30 4683 13 473.29 6160 17 783.58 4136 11 805.56 9125 25 806.56 5031 14 //