MassBank Record: NU000258



 12beta-Hydroxy-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: NU000258
RECORD_TITLE: 12beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 12beta-Hydroxy-5alpha-cholan-24-oic acid CH$COMPOUND_CLASS: Natural Product; BILE ACID CH$FORMULA: C24H40O3 CH$EXACT_MASS: 376.29775 CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H] CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1 CH$LINK: LIPIDBANK BBA0018
AC$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$FOCUSED_ION: PRECURSOR_M/Z 375.29 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0009000000-7eb7d3963c597f32d4bc PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 59.07 6796 10 62.05 41247 59 69.05 28360 40 80.00 7518 11 85.03 6602 9 107.08 5243 7 113.01 2674 4 171.02 16843 24 212.08 4625 7 255.23 7093 10 283.26 5071 7 329.29 6319 9 375.29 700570 999 375.80 2967 4 376.29 232729 332 377.30 42092 60 378.31 3637 5 389.27 5488 8 397.27 4967 7 407.31 3036 4 429.30 3181 5 449.30 2912 4 457.30 4998 7 485.29 5580 8 491.31 2768 4 751.59 19478 28 752.60 10877 16 753.60 3352 5 773.57 14970 21 774.57 8230 12 //